Daily Papers

In this work, we explore the mechanism of in-context learning (ICL) on out-of-distribution (OOD) tasks that were not encountered during training. To achieve this, we conduct synthetic experiments where the objective is to learn OOD mathematical functions through ICL using a GPT-2 model. We reveal that Transformers may struggle to learn OOD task functions through ICL. Specifically, ICL performance resembles implementing a function within the pretraining hypothesis space and optimizing it with gradient descent based on the in-context examples. Additionally, we investigate ICL's well-documented ability to learn unseen abstract labels in context. We demonstrate that such ability only manifests in the scenarios without distributional shifts and, therefore, may not serve as evidence of new-task-learning ability. Furthermore, we assess ICL's performance on OOD tasks when the model is pretrained on multiple tasks. Both empirical and theoretical analyses demonstrate the existence of the low-test-error preference of ICL, where it tends to implement the pretraining function that yields low test error in the testing context. We validate this through numerical experiments. This new theoretical result, combined with our empirical findings, elucidates the mechanism of ICL in addressing OOD tasks.

Meta reinforcement learning aims to develop policies that generalize to unseen tasks sampled from a task distribution. While context-based meta-RL methods improve task representation using task latents, they often struggle with out-of-distribution (OOD) tasks. To address this, we propose Task-Aware Virtual Training (TAVT), a novel algorithm that accurately captures task characteristics for both training and OOD scenarios using metric-based representation learning. Our method successfully preserves task characteristics in virtual tasks and employs a state regularization technique to mitigate overestimation errors in state-varying environments. Numerical results demonstrate that TAVT significantly enhances generalization to OOD tasks across various MuJoCo and MetaWorld environments. Our code is available at https://github.com/JM-Kim-94/tavt.git.

Distinguishing in- and out-of-distribution (OOD) inputs is crucial for reliable deployment of classification systems. However, OOD data is typically unavailable or difficult to collect, posing a significant challenge for accurate OOD detection. In this work, we present a method that harnesses the generative capabilities of Large Language Models (LLMs) to create high-quality synthetic OOD proxies, eliminating the dependency on any external OOD data source. We study the efficacy of our method on classical text classification tasks such as toxicity detection and sentiment classification as well as classification tasks arising in LLM development and deployment, such as training a reward model for RLHF and detecting misaligned generations. Extensive experiments on nine InD-OOD dataset pairs and various model sizes show that our approach dramatically lowers false positive rates (achieving a perfect zero in some cases) while maintaining high accuracy on in-distribution tasks, outperforming baseline methods by a significant margin.

Reasoning is a critical frontier for advancing medical image analysis, where transparency and trustworthiness play a central role in both clinician trust and regulatory approval. Although Medical Visual Language Models (VLMs) show promise for radiological tasks, most existing VLMs merely produce final answers without revealing the underlying reasoning. To address this gap, we introduce MedVLM-R1, a medical VLM that explicitly generates natural language reasoning to enhance transparency and trustworthiness. Instead of relying on supervised fine-tuning (SFT), which often suffers from overfitting to training distributions and fails to foster genuine reasoning, MedVLM-R1 employs a reinforcement learning framework that incentivizes the model to discover human-interpretable reasoning paths without using any reasoning references. Despite limited training data (600 visual question answering samples) and model parameters (2B), MedVLM-R1 boosts accuracy from 55.11% to 78.22% across MRI, CT, and X-ray benchmarks, outperforming larger models trained on over a million samples. It also demonstrates robust domain generalization under out-of-distribution tasks. By unifying medical image analysis with explicit reasoning, MedVLM-R1 marks a pivotal step toward trustworthy and interpretable AI in clinical practice.

Contemporary embodied agents, such as Voyager in Minecraft, have demonstrated promising capabilities in open-ended individual learning. However, when powered with open large language models (LLMs), these agents often struggle with rudimentary tasks, even when fine-tuned on domain-specific knowledge. Inspired by human cultural learning, we present \collabvoyager, a novel framework that enhances Voyager with lifelong collaborative learning through explicit perspective-taking. \collabvoyager introduces three key innovations: (1) theory of mind representations linking percepts, beliefs, desires, and actions; (2) natural language communication between agents; and (3) semantic memory of task and environment knowledge and episodic memory of collaboration episodes. These advancements enable agents to reason about their and others' mental states, empirically addressing two prevalent failure modes: false beliefs and faulty task executions. In mixed-expertise Minecraft experiments, \collabvoyager agents outperform Voyager counterparts, significantly improving task completion rate by 66.6% (+39.4%) for collecting one block of dirt and 70.8% (+20.8%) for collecting one wood block. They exhibit emergent behaviors like knowledge transfer from expert to novice agents and collaborative code correction. \collabvoyager agents also demonstrate the ability to adapt to out-of-distribution tasks by using their previous experiences and beliefs obtained through collaboration. In this open-ended social learning paradigm, \collabvoyager paves the way for the democratic development of embodied AI, where agents learn in deployment from both peer and environmental feedback.

Fine-tuning is becoming widely used for leveraging the power of pre-trained foundation models in new downstream tasks. While there are many successes of fine-tuning on various tasks, recent studies have observed challenges in the generalization of fine-tuned models to unseen distributions (i.e., out-of-distribution; OOD). To improve OOD generalization, some previous studies identify the limitations of fine-tuning data and regulate fine-tuning to preserve the general representation learned from pre-training data. However, potential limitations in the pre-training data and models are often ignored. In this paper, we contend that overly relying on the pre-trained representation may hinder fine-tuning from learning essential representations for downstream tasks and thus hurt its OOD generalization. It can be especially catastrophic when new tasks are from different (sub)domains compared to pre-training data. To address the issues in both pre-training and fine-tuning data, we propose a novel generalizable fine-tuning method LEVI (Layer-wise Ensemble of different VIews), where the pre-trained model is adaptively ensembled layer-wise with a small task-specific model, while preserving its efficiencies. By combining two complementing models, LEVI effectively suppresses problematic features in both the fine-tuning data and pre-trained model and preserves useful features for new tasks. Broad experiments with large language and vision models show that LEVI greatly improves fine-tuning generalization via emphasizing different views from fine-tuning data and pre-trained features.

Training reasoning language models (LMs) with reinforcement learning (RL) for one-hot correctness inherently relies on the LM being able to explore and solve its task with some chance at initialization. Furthermore, a key use case of reasoning LMs is to act as teachers for distilling new students and cold-starting future RL iterations rather than being deployed themselves. From these considerations, we introduce a new framework that avoids RL's exploration challenge by training a new class of Reinforcement-Learned Teachers (RLTs) focused on yielding the most effective downstream distillation. RLTs are prompted with both the question and solution to each problem, and tasked to simply "connect-the-dots" with detailed explanations tailored for their students. We train RLTs with dense rewards obtained by feeding each explanation to the student and testing its understanding of the problem's solution. In practice, the raw outputs of a 7B RLT provide higher final performance on competition and graduate-level tasks than existing distillation and cold-starting pipelines that collect and postprocess the reasoning traces of orders of magnitude larger LMs. Furthermore, RLTs maintain their effectiveness when training larger students and when applied zero-shot to out-of-distribution tasks, unlocking new levels of efficiency and re-usability for the RL reasoning framework.

Recent advancements in Chain of Thought (COT) generation have significantly improved the reasoning capabilities of Large Language Models (LLMs), with reinforcement learning (RL) emerging as an effective post-training approach. Multimodal Large Language Models (MLLMs) inherit this reasoning potential but remain underexplored in tasks requiring both perception and logical reasoning. To address this, we introduce SEED-Bench-R1, a benchmark designed to systematically evaluate post-training methods for MLLMs in video understanding. It includes intricate real-world videos and complex everyday planning tasks in the format of multiple-choice questions, requiring sophisticated perception and reasoning. SEED-Bench-R1 assesses generalization through a three-level hierarchy: in-distribution, cross-environment, and cross-environment-task scenarios, equipped with a large-scale training dataset with easily verifiable ground-truth answers. Using Qwen2-VL-Instruct-7B as a base model, we compare RL with supervised fine-tuning (SFT), demonstrating RL's data efficiency and superior performance on both in-distribution and out-of-distribution tasks, even outperforming SFT on general video understanding benchmarks like LongVideoBench. Our detailed analysis reveals that RL enhances visual perception but often produces less logically coherent reasoning chains. We identify key limitations such as inconsistent reasoning and overlooked visual cues, and suggest future improvements in base model reasoning, reward modeling, and RL robustness against noisy signals.

Designing effective positional encodings for graphs is key to building powerful graph transformers and enhancing message-passing graph neural networks. Although widespread, using Laplacian eigenvectors as positional encodings faces two fundamental challenges: (1) Non-uniqueness: there are many different eigendecompositions of the same Laplacian, and (2) Instability: small perturbations to the Laplacian could result in completely different eigenspaces, leading to unpredictable changes in positional encoding. Despite many attempts to address non-uniqueness, most methods overlook stability, leading to poor generalization on unseen graph structures. We identify the cause of instability to be a "hard partition" of eigenspaces. Hence, we introduce Stable and Expressive Positional Encodings (SPE), an architecture for processing eigenvectors that uses eigenvalues to "softly partition" eigenspaces. SPE is the first architecture that is (1) provably stable, and (2) universally expressive for basis invariant functions whilst respecting all symmetries of eigenvectors. Besides guaranteed stability, we prove that SPE is at least as expressive as existing methods, and highly capable of counting graph structures. Finally, we evaluate the effectiveness of our method on molecular property prediction, and out-of-distribution generalization tasks, finding improved generalization compared to existing positional encoding methods.

In recent years, large language models (LLMs) have shown remarkable capabilities in various artificial intelligence problems. However, they fail to plan reliably, even when prompted with a detailed definition of the planning task. Attempts to improve their planning capabilities, such as chain-of-thought prompting, fine-tuning, and explicit "reasoning" still yield incorrect plans and usually fail to generalize to larger tasks. In this paper, we show how to use LLMs to generate correct plans, even for out-of-distribution tasks of increasing size. For a given planning domain, we ask an LLM to generate several domain-dependent heuristic functions in the form of Python code, evaluate them on a set of training tasks within a greedy best-first search, and choose the strongest one. The resulting LLM-generated heuristics solve many more unseen test tasks than state-of-the-art domain-independent heuristics for classical planning. They are even competitive with the strongest learning algorithm for domain-dependent planning. These findings are especially remarkable given that our proof-of-concept implementation is based on an unoptimized Python planner and the baselines all build upon highly optimized C++ code. In some domains, the LLM-generated heuristics expand fewer states than the baselines, revealing that they are not only efficiently computable, but sometimes even more informative than the state-of-the-art heuristics. Overall, our results show that sampling a set of planning heuristic function programs can significantly improve the planning capabilities of LLMs.

Artificial intelligence (AI) has significant potential in healthcare applications, but its training and deployment faces challenges due to healthcare's diverse data, complex tasks, and the need to preserve privacy. Foundation models that perform well on medical tasks and require less task-specific tuning data are critical to accelerate the development of healthcare AI applications. We introduce MedGemma, a collection of medical vision-language foundation models based on Gemma 3 4B and 27B. MedGemma demonstrates advanced medical understanding and reasoning on images and text, significantly exceeding the performance of similar-sized generative models and approaching the performance of task-specific models, while maintaining the general capabilities of the Gemma 3 base models. For out-of-distribution tasks, MedGemma achieves 2.6-10% improvement on medical multimodal question answering, 15.5-18.1% improvement on chest X-ray finding classification, and 10.8% improvement on agentic evaluations compared to the base models. Fine-tuning MedGemma further improves performance in subdomains, reducing errors in electronic health record information retrieval by 50% and reaching comparable performance to existing specialized state-of-the-art methods for pneumothorax classification and histopathology patch classification. We additionally introduce MedSigLIP, a medically-tuned vision encoder derived from SigLIP. MedSigLIP powers the visual understanding capabilities of MedGemma and as an encoder achieves comparable or better performance than specialized medical image encoders. Taken together, the MedGemma collection provides a strong foundation of medical image and text capabilities, with potential to significantly accelerate medical research and development of downstream applications. The MedGemma collection, including tutorials and model weights, can be found at https://goo.gle/medgemma.

Large Language Reasoning Models have demonstrated remarkable success on static tasks, yet their application to multi-round agentic planning in interactive environments faces two fundamental challenges. First, the intractable credit assignment problem renders conventional reinforcement learning ineffective in sparse-reward settings. Second, the computational overhead of verbose, step-by-step reasoning histories is prohibitive. To address these challenges, we propose BPO, a three-stage framework (bootstrapping, extrapolation, and refinement) that establishes a self-improving data flywheel to develop robust reasoning models for long-horizon, sparse-reward environments. Our framework first bootstraps efficient reasoning using the proposed planning quaternions with long-short chain-of-thought fusion. It then extrapolates to out-of-distribution tasks through complexity-stratified curriculum learning. Finally, the model iteratively refines itself by learning exclusively on experiences selected via reward-gated rejection sampling. Experiments on ALFWorld, ScienceWorld, and WebShop demonstrate that our approach achieves state-of-the-art with significant token efficiency, providing a new recipe for reasoning models in agentic planning.

Achieving generalizability in solving out-of-distribution tasks is one of the ultimate goals of learning robotic manipulation. Recent progress of Vision-Language Models (VLMs) has shown that VLM-based task planners can alleviate the difficulty of solving novel tasks, by decomposing the compounded tasks as a plan of sequentially executing primitive-level skills that have been already mastered. It is also promising for robotic manipulation to adapt such composable generalization ability, in the form of composable generalization agents (CGAs). However, the community lacks of reliable design of primitive skills and a sufficient amount of primitive-level data annotations. Therefore, we propose RH20T-P, a primitive-level robotic manipulation dataset, which contains about 38k video clips covering 67 diverse manipulation tasks in real-world scenarios. Each clip is manually annotated according to a set of meticulously designed primitive skills that are common in robotic manipulation. Furthermore, we standardize a plan-execute CGA paradigm and implement an exemplar baseline called RA-P on our RH20T-P, whose positive performance on solving unseen tasks validates that the proposed dataset can offer composable generalization ability to robotic manipulation agents.

Understanding the dynamics of a physical scene involves reasoning about the diverse ways it can potentially change, especially as a result of local interactions. We present the Flow Poke Transformer (FPT), a novel framework for directly predicting the distribution of local motion, conditioned on sparse interactions termed "pokes". Unlike traditional methods that typically only enable dense sampling of a single realization of scene dynamics, FPT provides an interpretable directly accessible representation of multi-modal scene motion, its dependency on physical interactions and the inherent uncertainties of scene dynamics. We also evaluate our model on several downstream tasks to enable comparisons with prior methods and highlight the flexibility of our approach. On dense face motion generation, our generic pre-trained model surpasses specialized baselines. FPT can be fine-tuned in strongly out-of-distribution tasks such as synthetic datasets to enable significant improvements over in-domain methods in articulated object motion estimation. Additionally, predicting explicit motion distributions directly enables our method to achieve competitive performance on tasks like moving part segmentation from pokes which further demonstrates the versatility of our FPT. Code and models are publicly available at https://compvis.github.io/flow-poke-transformer.

Industrial processes must be robust and adaptable, as environments and tasks are often unpredictable, while operational errors remain costly and difficult to detect. AI-based control systems offer a path forward, yet typically depend on supervised learning with extensive labelled datasets, which limits their ability to generalize across variable and data-scarce industrial settings. Foundation models could enable broader reasoning and knowledge integration, but rarely deliver the quantitative precision demanded by engineering applications. Here, we introduceControl and Interpretation of Production via Hybrid Expertise and Reasoning (CIPHER): a vision-language-action (VLA) model framework aiming to replicate human-like reasoning for industrial control, instantiated in a commercial-grade 3D printer. It integrates a process expert, a regression model enabling quantitative characterization of system states required for engineering tasks. CIPHER also incorporates retrieval-augmented generation to access external expert knowledge and support physics-informed, chain-of-thought reasoning. This hybrid architecture exhibits strong generalization to out-of-distribution tasks. It interprets visual or textual inputs from process monitoring, explains its decisions, and autonomously generates precise machine instructions, without requiring explicit annotations. CIPHER thus lays the foundations for autonomous systems that act with precision, reason with context, and communicate decisions transparently, supporting safe and trusted deployment in industrial settings.

In real-world drug design, molecule optimization requires selectively improving multiple molecular properties up to pharmaceutically relevant levels, while maintaining others that already meet such criteria. However, existing computational approaches and instruction-tuned LLMs fail to capture such nuanced property-specific objectives, limiting their practical applicability. To address this, we introduce C-MuMOInstruct, the first instruction-tuning dataset focused on multi-property optimization with explicit, property-specific objectives. Leveraging C-MuMOInstruct, we develop GeLLMO-Cs, a series of instruction-tuned LLMs that can perform targeted property-specific optimization. Our experiments across 5 in-distribution and 5 out-of-distribution tasks show that GeLLMO-Cs consistently outperform strong baselines, achieving up to 126% higher success rate. Notably, GeLLMO-Cs exhibit impressive 0-shot generalization to novel optimization tasks and unseen instructions. This offers a step toward a foundational LLM to support realistic, diverse optimizations with property-specific objectives. C-MuMOInstruct and code are accessible through https://github.com/ninglab/GeLLMO-C.

As Large Language Models (LLMs) become increasingly integrated into our daily lives, the potential harms from deceptive behavior underlie the need for faithfully interpreting their decision-making. While traditional probing methods have shown some effectiveness, they remain best for narrowly scoped tasks while more comprehensive explanations are still necessary. To this end, we investigate meta-models-an architecture using a "meta-model" that takes activations from an "input-model" and answers natural language questions about the input-model's behaviors. We evaluate the meta-model's ability to generalize by training them on selected task types and assessing their out-of-distribution performance in deceptive scenarios. Our findings show that meta-models generalize well to out-of-distribution tasks and point towards opportunities for future research in this area. Our code is available at https://github.com/acostarelli/meta-models-public .

Large language models (LLMs) with chain-of-thought reasoning have demonstrated remarkable problem-solving capabilities, but controlling their computational effort remains a significant challenge for practical deployment. Recent proprietary systems like OpenAI's gpt-oss series have introduced discrete operational modes for intuitive reasoning control, but the open-source community has largely failed to achieve such capabilities. In this paper, we introduce ThinkDial, the first open-recipe end-to-end framework that successfully implements gpt-oss-style controllable reasoning through discrete operational modes. Our system enables seamless switching between three distinct reasoning regimes: High mode (full reasoning capability), Medium mode (50 percent token reduction with <10 percent performance degradation), and Low mode (75 percent token reduction with <15 percent performance degradation). We achieve this through an end-to-end training paradigm that integrates budget-mode control throughout the entire pipeline: budget-mode supervised fine-tuning that embeds controllable reasoning capabilities directly into the learning process, and two-phase budget-aware reinforcement learning with adaptive reward shaping. Extensive experiments demonstrate that ThinkDial achieves target compression-performance trade-offs with clear response length reductions while maintaining performance thresholds. The framework also exhibits strong generalization capabilities on out-of-distribution tasks.

Large language models (LLMs) often exhibit complementary strengths. Model routing harnesses these strengths by dynamically directing each query to the most suitable model, given a candidate model pool. However, routing performance relies on accurate model representations, and adding new models typically requires retraining, limiting scalability. To address these challenges, we propose a novel routing method using in-context vectors to represent model capabilities. The method proceeds in two stages. First, queries are embedded and projected into vectors, with a projector and LLM-based router trained to reconstruct the original queries, aligning vector representations with the router's semantic space. Second, each candidate model is profiled on a query set, and the router learns -- based on in-context vectors of query and model performance -- to predict whether each model can correctly answer new queries. Extensive experiments demonstrate that our method achieves state-of-the-art routing performance in both in-distribution and out-of-distribution tasks. Moreover, our method allows for seamless integration of new models without retraining the router. The code is available at https://github.com/lalalamdbf/ICL-Router.

Programming-by-Examples (PBE) aims to generate an algorithm from input-output examples. Such systems are practically and theoretically important: from an end-user perspective, they are deployed to millions of people, and from an AI perspective, PBE corresponds to a very general form of few-shot inductive inference. Given the success of Large Language Models (LLMs) in code-generation tasks, we investigate here the extent to which LLMs can be said to have `solved' PBE. We experiment on classic domains such as lists and strings, and an uncommon graphics programming domain not well represented in typical pretraining data. We find that pretrained models are not effective at PBE, but that they can be fine-tuned for much higher performance, provided the test problems are in-distribution. We analyze empirically what causes these models to succeed and fail, and take steps toward understanding how to achieve better out-of-distribution generalization. Collectively these results suggest that LLMs make strong progress toward solving the typical suite of PBE tasks, potentially increasing the flexibility and applicability of PBE systems, while also identifying ways in which LLMs still fall short.

We introduce Lavender, a simple supervised fine-tuning (SFT) method that boosts the performance of advanced vision-language models (VLMs) by leveraging state-of-the-art image generation models such as Stable Diffusion. Specifically, Lavender aligns the text-vision attention in the VLM transformer with the equivalent used by Stable Diffusion during SFT, instead of adapting separate encoders. This alignment enriches the model's visual understanding and significantly boosts performance across in- and out-of-distribution tasks. Lavender requires just 0.13 million training examples, 2.5% of typical large-scale SFT datasets, and fine-tunes on standard hardware (8 GPUs) in a single day. It consistently improves state-of-the-art open-source multimodal LLMs (e.g., Llama-3.2-11B, MiniCPM-Llama3-v2.5), achieving up to 30% gains and a 68% boost on challenging out-of-distribution medical QA tasks. By efficiently transferring the visual expertise of image generators with minimal supervision, Lavender offers a scalable solution for more accurate vision-language systems. All code, training data, and models will be shared at https://astrazeneca.github.io/vlm/.

Building generalist robot policies that can handle diverse tasks in open-ended environments is a central challenge in robotics. To leverage knowledge from large-scale pretraining, prior work has typically built generalist policies either on top of vision-language understanding models (VLMs) or generative models. However, both semantic understanding from vision-language pretraining and visual dynamics modeling from visual-generation pretraining are crucial for embodied robots. Recent unified models of generation and understanding have demonstrated strong capabilities in both comprehension and generation through large-scale pretraining. We posit that robotic policy learning can likewise benefit from the combined strengths of understanding, planning and continuous future representation learning. Building on this insight, we introduce UniCoD, which acquires the ability to dynamically model high-dimensional visual features through pretraining on over 1M internet-scale instructional manipulation videos. Subsequently, UniCoD is fine-tuned on data collected from the robot embodiment, enabling the learning of mappings from predictive representations to action tokens. Extensive experiments show our approach consistently outperforms baseline methods in terms of 9\% and 12\% across simulation environments and real-world out-of-distribution tasks.

Reinforcement Learning from Human Feedback (RLHF) has greatly improved the performance of modern Large Language Models (LLMs). The RLHF process is resource-intensive and technically challenging, generally requiring a large collection of human preference labels over model-generated outputs. Reinforcement Learning from AI Feedback (RLAIF) addresses this data collection challenge by leveraging synthetic preferences generated by an LLM. However, recent work has shown that synthetic preferences labels may not align well with human preference judgments. To address this, we propose a hybrid approach that unifies RLHF and RLAIF methodologies. We introduce GenRM, an iterative algorithm that trains an LLM on self-generated reasoning traces, leading to synthetic preference labels matching human preference judgments. Empirically, we show that zero-shot LLM-based judgments under-perform compared to Bradley-Terry reward models on in-distribution tasks (between 9-36%). In contrast, GenRM achieves in-distribution accuracy comparable to Bradley-Terry models, while significantly outperforming them on out-of-distribution tasks (between 10-45%). Moreover, GenRM surpasses the performance of using LLMs as judges on both in-distribution (by 9-31%) and out-of-distribution tasks (by 2- 6%). Our results show that combining the strengths of RLHF and RLAIF offers a promising approach for improving the quality of synthetic preference labels.

Reinforcement learning from verifiable rewards (RLVR) has recently gained attention for its ability to elicit self-evolved reasoning capabilitie from base language models without explicit reasoning supervisions, as demonstrated by DeepSeek-R1. While prior work on RLVR has primarily focused on mathematical and coding domains, its applicability to other tasks and domains remains unexplored. In this work, we investigate whether medical reasoning can emerge from RLVR. We introduce Med-RLVR as an initial study of RLVR in the medical domain leveraging medical multiple-choice question answering (MCQA) data as verifiable labels. Our results demonstrate that RLVR is not only effective for math and coding but also extends successfully to medical question answering. Notably, Med-RLVR achieves performance comparable to traditional supervised fine-tuning (SFT) on in-distribution tasks while significantly improving out-of-distribution generalization, with an 8-point accuracy gain. Further analysis of training dynamics reveals that, with no explicit reasoning supervision, reasoning emerges from the 3B-parameter base model. These findings underscore the potential of RLVR in domains beyond math and coding, opening new avenues for its application in knowledge-intensive fields such as medicine.

Current self-supervised learning methods for 3D medical imaging rely on simple pretext formulations and organ- or modality-specific datasets, limiting their generalizability and scalability. We present 3DINO, a cutting-edge SSL method adapted to 3D datasets, and use it to pretrain 3DINO-ViT: a general-purpose medical imaging model, on an exceptionally large, multimodal, and multi-organ dataset of ~100,000 3D medical imaging scans from over 10 organs. We validate 3DINO-ViT using extensive experiments on numerous medical imaging segmentation and classification tasks. Our results demonstrate that 3DINO-ViT generalizes across modalities and organs, including out-of-distribution tasks and datasets, outperforming state-of-the-art methods on the majority of evaluation metrics and labeled dataset sizes. Our 3DINO framework and 3DINO-ViT will be made available to enable research on 3D foundation models or further finetuning for a wide range of medical imaging applications.

Reasoning large language models (RLLMs) have recently demonstrated remarkable capabilities through structured and multi-step reasoning. While prior research has primarily focused on improving their training and inference strategies, their potential for in-context learning (ICL) remains largely underexplored. To fill this gap, we propose Thinking with Nothinking Calibration (JointThinking), a new ICL paradigm that leverages the structured difference between two reasoning modes, i.e., Thinking and Nothinking, to improve reasoning accuracy. Specifically, our method prompts the model to generate two answers in parallel: one in Thinking mode and the other in Nothinking mode. A second round of Thinking is triggered only when the two initial responses are inconsistent, using a single prompt that incorporates the original question and both candidate answers. Since such disagreement occurs infrequently (e.g., only 6\% in GSM8K), our method performs just one round of reasoning in most cases, resulting in minimal latency overhead. Extensive experiments across multiple reasoning benchmarks demonstrate that JointThinking significantly outperforms few-shot chain-of-thought (CoT) and majority voting with improved answer robustness. Moreover, It achieves comparable in-distribution performance to training-based SOTA method, while substantially outperforming on out-of-distribution tasks. We further conduct a systematic analysis of the calibration mechanism, showing that leveraging different reasoning modes consistently lowers the error rate and highlights the value of structural thinking diversity. Additionally, we observe that the performance gap between actual and ideal reasoning narrows as model size increases in the second round of thinking, indicating the strong scalability of our approach. Finally, we discuss current limitations and outline promising directions for future ICL research in RLLMs.

State space models and Mamba-based models have been increasingly applied across various domains, achieving state-of-the-art performance. This technical report introduces the first attempt to train a transferable Mamba model utilizing contrastive language-image pretraining (CLIP). We have trained Mamba models of varying sizes and undertaken comprehensive evaluations of these models on 26 zero-shot classification datasets and 16 out-of-distribution (OOD) datasets. Our findings reveal that a Mamba model with 67 million parameters is on par with a 307 million-parameter Vision Transformer (ViT) model in zero-shot classification tasks, highlighting the parameter efficiency of Mamba models. In tests of OOD generalization, Mamba-based models exhibit exceptional performance in conditions of OOD image contrast or when subjected to high-pass filtering. However, a Hessian analysis indicates that Mamba models feature a sharper and more non-convex landscape compared to ViT-based models, making them more challenging to train. The source code is available at https://github.com/raytrun/mamba-clip.

In this paper, we introduce a novel learning paradigm for adaptive Large Language Model (LLM) agents that eliminates the need for fine-tuning the underlying LLMs. Existing approaches are often either rigid, relying on static, handcrafted reflection workflows, or computationally intensive, requiring gradient updates of LLM model parameters. In contrast, our method enables low-cost continual adaptation via memory-based online reinforcement learning. We formalise this as a Memory-augmented Markov Decision Process (M-MDP), equipped with a neural case-selection policy to guide action decisions. Past experiences are stored in an episodic memory, either differentiable or non-parametric. The policy is continually updated based on environmental feedback through a memory rewriting mechanism, whereas policy improvement is achieved through efficient memory reading (retrieval). We instantiate our agent model in the deep research setting, namely AgentFly, which attains top-1 on GAIA validation (87.88% Pass@3) and 79.40% on the test set. It reaches 66.6% F1 and 80.4% PM on the DeepResearcher dataset, outperforming the state-of-the-art training-based method, while case-based memory adds 4.7% to 9.6% absolute points on out-of-distribution tasks. Our approach offers a scalable and efficient pathway for developing generalist LLM agents capable of continuous, real-time learning without gradient updates, advancing machine learning towards open-ended skill acquisition and deep research scenarios. The code is available at https://github.com/Agent-on-the-Fly/AgentFly.

Recent advances in large reasoning models (LRMs) demonstrate that sophisticated behaviors such as multi-step reasoning and self-reflection can emerge via reinforcement learning (RL) with simple rule-based rewards. However, existing zero-RL approaches are inherently ``on-policy'', limiting learning to a model's own outputs and failing to acquire reasoning abilities beyond its initial capabilities. We introduce LUFFY (Learning to reason Under oFF-policY guidance), a framework that augments zero-RL with off-policy reasoning traces. LUFFY dynamically balances imitation and exploration by combining off-policy demonstrations with on-policy rollouts during training. Notably, we propose policy shaping via regularized importance sampling to avoid superficial and rigid imitation during mixed-policy training. Remarkably, LUFFY achieves an over +7.0 average gain across six math benchmarks and an advantage of over +6.2 points in out-of-distribution tasks. It also substantially surpasses imitation-based supervised fine-tuning (SFT), particularly in generalization. Analysis shows LUFFY not only imitates effectively but also explores beyond demonstrations, offering a scalable path to train generalizable reasoning models with off-policy guidance.

The discovery of novel Ionic Liquids (ILs) is hindered by critical challenges in property prediction, including limited data, poor model accuracy, and fragmented workflows. Leveraging the power of Large Language Models (LLMs), we introduce AIonopedia, to the best of our knowledge, the first LLM agent for IL discovery. Powered by an LLM-augmented multimodal domain foundation model for ILs, AIonopedia enables accurate property predictions and incorporates a hierarchical search architecture for molecular screening and design. Trained and evaluated on a newly curated and comprehensive IL dataset, our model delivers superior performance. Complementing these results, evaluations on literature-reported systems indicate that the agent can perform effective IL modification. Moving beyond offline tests, the practical efficacy was further confirmed through real-world wet-lab validation, in which the agent demonstrated exceptional generalization capabilities on challenging out-of-distribution tasks, underscoring its ability to accelerate real-world IL discovery.

Both online and offline RLHF methods such as PPO and DPO have been extremely successful in aligning AI with human preferences. Despite their success, the existing methods suffer from a fundamental problem that their optimal solution is highly task-dependent (i.e., not robust to out-of-distribution (OOD) tasks). Here we address this challenge by proposing Self-Improving Robust Preference Optimization SRPO, a practical and mathematically principled offline RLHF framework that is completely robust to the changes in the task. The key idea of SRPO is to cast the problem of learning from human preferences as a self-improvement process, which can be mathematically expressed in terms of a min-max objective that aims at joint optimization of self-improvement policy and the generative policy in an adversarial fashion. The solution for this optimization problem is independent of the training task and thus it is robust to its changes. We then show that this objective can be re-expressed in the form of a non-adversarial offline loss which can be optimized using standard supervised optimization techniques at scale without any need for reward model and online inference. We show the effectiveness of SRPO in terms of AI Win-Rate (WR) against human (GOLD) completions. In particular, when SRPO is evaluated on the OOD XSUM dataset, it outperforms the celebrated DPO by a clear margin of 15% after 5 self-revisions, achieving WR of 90%.

Vision-Language-Action models (VLAs) have demonstrated remarkable performance in robot control. However, they remain fundamentally limited in tasks that require high precision due to their single-inference paradigm. While test-time scaling approaches using external verifiers have shown promise, they require additional training and fail to generalize to unseen conditions. We propose Masking Distribution Guided Selection (MG-Select), a novel test-time scaling framework for VLAs that leverages the model's internal properties without requiring additional training or external modules. Our approach utilizes KL divergence from a reference action token distribution as a confidence metric for selecting the optimal action from multiple candidates. We introduce a reference distribution generated by the same VLA but with randomly masked states and language conditions as inputs, ensuring maximum uncertainty while remaining aligned with the target task distribution. Additionally, we propose a joint training strategy that enables the model to learn both conditional and unconditional distributions by applying dropout to state and language conditions, thereby further improving the quality of the reference distribution. Our experiments demonstrate that MG-Select achieves significant performance improvements, including a 28%/35% improvement in real-world in-distribution/out-of-distribution tasks, along with a 168% relative gain on RoboCasa pick-and-place tasks trained with 30 demonstrations.

Vision-Language-Action (VLA) models have demonstrated remarkable capabilities in visuomotor control, yet ensuring their robustness in unstructured real-world environments remains a persistent challenge. In this paper, we investigate test-time scaling through the lens of sampling and verification as means to enhance the robustness and generalization of VLAs. We first demonstrate that the relationship between action error and the number of generated samples follows an exponentiated power law across a range of VLAs, indicating the existence of inference-time scaling laws. Building on these insights, we introduce RoboMonkey, a test-time scaling framework for VLAs. At deployment, RoboMonkey samples a small set of actions from a VLA, applies Gaussian perturbation and majority voting to construct an action proposal distribution, and then uses a Vision Language Model (VLM)-based verifier to select the optimal action. We propose a synthetic data generation pipeline for training such VLM-based action verifiers, and demonstrate that scaling the synthetic dataset consistently improves verification and downstream accuracy. Through extensive simulated and hardware experiments, we show that pairing existing VLAs with RoboMonkey yields significant performance gains, achieving a 25% absolute improvement on out-of-distribution tasks and 9% on in-distribution tasks. Additionally, when adapting to new robot setups, we show that fine-tuning both VLAs and action verifiers yields a 7% performance increase compared to fine-tuning VLAs alone.

Reinforcement Learning with Verifiable Rewards (RLVR) is a promising paradigm for enhancing the reasoning ability in Large Language Models (LLMs). However, prevailing methods primarily rely on self-exploration or a single off-policy teacher to elicit long chain-of-thought (LongCoT) reasoning, which may introduce intrinsic model biases and restrict exploration, ultimately limiting reasoning diversity and performance. Drawing inspiration from multi-teacher strategies in knowledge distillation, we introduce Adaptive Multi-Guidance Policy Optimization (AMPO), a novel framework that adaptively leverages guidance from multiple proficient teacher models, but only when the on-policy model fails to generate correct solutions. This "guidance-on-demand" approach expands exploration while preserving the value of self-discovery. Moreover, AMPO incorporates a comprehension-based selection mechanism, prompting the student to learn from the reasoning paths that it is most likely to comprehend, thus balancing broad exploration with effective exploitation. Extensive experiments show AMPO substantially outperforms a strong baseline (GRPO), with a 4.3% improvement on mathematical reasoning tasks and 12.2% on out-of-distribution tasks, while significantly boosting Pass@k performance and enabling more diverse exploration. Notably, using four peer-sized teachers, our method achieves comparable results to approaches that leverage a single, more powerful teacher (e.g., DeepSeek-R1) with more data. These results demonstrate a more efficient and scalable path to superior reasoning and generalizability. Our code is available at https://github.com/SII-Enigma/AMPO.

Low-quality or scarce data has posed significant challenges for training deep neural networks in practice. While classical data augmentation cannot contribute very different new data, diffusion models opens up a new door to build self-evolving AI by generating high-quality and diverse synthetic data through text-guided prompts. However, text-only guidance cannot control synthetic images' proximity to the original images, resulting in out-of-distribution data detrimental to the model performance. To overcome the limitation, we study image guidance to achieve a spectrum of interpolations between synthetic and real images. With stronger image guidance, the generated images are similar to the training data but hard to learn. While with weaker image guidance, the synthetic images will be easier for model but contribute to a larger distribution gap with the original data. The generated full spectrum of data enables us to build a novel "Diffusion Curriculum (DisCL)". DisCL adjusts the image guidance level of image synthesis for each training stage: It identifies and focuses on hard samples for the model and assesses the most effective guidance level of synthetic images to improve hard data learning. We apply DisCL to two challenging tasks: long-tail (LT) classification and learning from low-quality data. It focuses on lower-guidance images of high-quality to learn prototypical features as a warm-up of learning higher-guidance images that might be weak on diversity or quality. Extensive experiments showcase a gain of 2.7% and 2.1% in OOD and ID macro-accuracy when applying DisCL to iWildCam dataset. On ImageNet-LT, DisCL improves the base model's tail-class accuracy from 4.4% to 23.64% and leads to a 4.02% improvement in all-class accuracy.

Concept Bottleneck Models (CBMs) enhance the interpretability of neural networks by basing predictions on human-understandable concepts. However, current CBMs typically rely on concept sets extracted from large language models or extensive image corpora, limiting their effectiveness in data-sparse scenarios. We propose Data-efficient CBMs (DCBMs), which reduce the need for large sample sizes during concept generation while preserving interpretability. DCBMs define concepts as image regions detected by segmentation or detection foundation models, allowing each image to generate multiple concepts across different granularities. This removes reliance on textual descriptions and large-scale pre-training, making DCBMs applicable for fine-grained classification and out-of-distribution tasks. Attribution analysis using Grad-CAM demonstrates that DCBMs deliver visual concepts that can be localized in test images. By leveraging dataset-specific concepts instead of predefined ones, DCBMs enhance adaptability to new domains.

Diffusion-based generative methods have proven effective in modeling trajectories with offline datasets. However, they often face computational challenges and can falter in generalization, especially in capturing temporal abstractions for long-horizon tasks. To overcome this, we introduce the Hierarchical Diffuser, a simple, fast, yet surprisingly effective planning method combining the advantages of hierarchical and diffusion-based planning. Our model adopts a "jumpy" planning strategy at the higher level, which allows it to have a larger receptive field but at a lower computational cost -- a crucial factor for diffusion-based planning methods, as we have empirically verified. Additionally, the jumpy sub-goals guide our low-level planner, facilitating a fine-tuning stage and further improving our approach's effectiveness. We conducted empirical evaluations on standard offline reinforcement learning benchmarks, demonstrating our method's superior performance and efficiency in terms of training and planning speed compared to the non-hierarchical Diffuser as well as other hierarchical planning methods. Moreover, we explore our model's generalization capability, particularly on how our method improves generalization capabilities on compositional out-of-distribution tasks.

Although soft prompt tuning is effective in efficiently adapting Vision-Language (V&L) models for downstream tasks, it shows limitations in dealing with distribution shifts. We address this issue with Attribute-Guided Prompt Tuning (ArGue), making three key contributions. 1) In contrast to the conventional approach of directly appending soft prompts preceding class names, we align the model with primitive visual attributes generated by Large Language Models (LLMs). We posit that a model's ability to express high confidence in these attributes signifies its capacity to discern the correct class rationales. 2) We introduce attribute sampling to eliminate disadvantageous attributes, thus only semantically meaningful attributes are preserved. 3) We propose negative prompting, explicitly enumerating class-agnostic attributes to activate spurious correlations and encourage the model to generate highly orthogonal probability distributions in relation to these negative features. In experiments, our method significantly outperforms current state-of-the-art prompt tuning methods on both novel class prediction and out-of-distribution generalization tasks.

We extend first-order model agnostic meta-learning algorithms (including FOMAML and Reptile) to image segmentation, present a novel neural network architecture built for fast learning which we call EfficientLab, and leverage a formal definition of the test error of meta-learning algorithms to decrease error on out of distribution tasks. We show state of the art results on the FSS-1000 dataset by meta-training EfficientLab with FOMAML and using Bayesian optimization to infer the optimal test-time adaptation routine hyperparameters. We also construct a small benchmark dataset, FP-k, for the empirical study of how meta-learning systems perform in both few- and many-shot settings. On the FP-k dataset, we show that meta-learned initializations provide value for canonical few-shot image segmentation but their performance is quickly matched by conventional transfer learning with performance being equal beyond 10 labeled examples. Our code, meta-learned model, and the FP-k dataset are available at https://github.com/ml4ai/mliis .

Large Language Models (LLMs) have displayed massive improvements in reasoning and decision-making skills and can hold natural conversations with users. Recently, many tool-use benchmark datasets have been proposed. However, existing datasets have the following limitations: (1). Insufficient evaluation scenarios (e.g., only cover limited tool-use scenes). (2). Extensive evaluation costs (e.g., GPT API costs). To address these limitations, in this work, we propose a multi-granularity tool-use benchmark for large language models called MTU-Bench. For the "multi-granularity" property, our MTU-Bench covers five tool usage scenes (i.e., single-turn and single-tool, single-turn and multiple-tool, multiple-turn and single-tool, multiple-turn and multiple-tool, and out-of-distribution tasks). Besides, all evaluation metrics of our MTU-Bench are based on the prediction results and the ground truth without using any GPT or human evaluation metrics. Moreover, our MTU-Bench is collected by transforming existing high-quality datasets to simulate real-world tool usage scenarios, and we also propose an instruction dataset called MTU-Instruct data to enhance the tool-use abilities of existing LLMs. Comprehensive experimental results demonstrate the effectiveness of our MTU-Bench. Code and data will be released at https: //github.com/MTU-Bench-Team/MTU-Bench.git.

Multimodal Large Language Models (MLLMs) have achieved strong performance on general visual benchmarks but struggle with out-of-distribution (OOD) tasks in specialized domains such as medical imaging, where labeled data is limited and expensive. We introduce LEAML, a label-efficient adaptation framework that leverages both scarce labeled VQA samples and abundant unlabeled images. Our approach generates domain-relevant pseudo question-answer pairs for unlabeled data using a QA generator regularized by caption distillation. Importantly, we selectively update only those neurons most relevant to question-answering, enabling the QA Generator to efficiently acquire domain-specific knowledge during distillation. Experiments on gastrointestinal endoscopy and sports VQA demonstrate that LEAML consistently outperforms standard fine-tuning under minimal supervision, highlighting the effectiveness of our proposed LEAML framework.

Denoising diffusion models have emerged as the go-to framework for solving inverse problems in imaging. A critical concern regarding these models is their performance on out-of-distribution (OOD) tasks, which remains an under-explored challenge. Realistic reconstructions inconsistent with the measured data can be generated, hallucinating image features that are uniquely present in the training dataset. To simultaneously enforce data-consistency and leverage data-driven priors, we introduce a novel sampling framework called Steerable Conditional Diffusion. This framework adapts the denoising network specifically to the available measured data. Utilising our proposed method, we achieve substantial enhancements in OOD performance across diverse imaging modalities, advancing the robust deployment of denoising diffusion models in real-world applications.

Recent advancements in video large multimodal models (LMMs) have significantly improved their video understanding and reasoning capabilities. However, their performance drops on out-of-distribution (OOD) tasks that are underrepresented in training data. Traditional methods like fine-tuning on OOD datasets are impractical due to high computational costs. While In-context learning (ICL) with demonstration examples has shown promising generalization performance in language tasks and image-language tasks without fine-tuning, applying ICL to video-language tasks faces challenges due to the limited context length in Video LMMs, as videos require longer token lengths. To address these issues, we propose VideoICL, a novel video in-context learning framework for OOD tasks that introduces a similarity-based relevant example selection strategy and a confidence-based iterative inference approach. This allows to select the most relevant examples and rank them based on similarity, to be used for inference. If the generated response has low confidence, our framework selects new examples and performs inference again, iteratively refining the results until a high-confidence response is obtained. This approach improves OOD video understanding performance by extending effective context length without incurring high costs. The experimental results on multiple benchmarks demonstrate significant performance gains, especially in domain-specific scenarios, laying the groundwork for broader video comprehension applications. Code will be released at https://github.com/KangsanKim07/VideoICL

We show that the effectiveness of the well celebrated Mixup [Zhang et al., 2018] can be further improved if instead of using it as the sole learning objective, it is utilized as an additional regularizer to the standard cross-entropy loss. This simple change not only provides much improved accuracy but also significantly improves the quality of the predictive uncertainty estimation of Mixup in most cases under various forms of covariate shifts and out-of-distribution detection experiments. In fact, we observe that Mixup yields much degraded performance on detecting out-of-distribution samples possibly, as we show empirically, because of its tendency to learn models that exhibit high-entropy throughout; making it difficult to differentiate in-distribution samples from out-distribution ones. To show the efficacy of our approach (RegMixup), we provide thorough analyses and experiments on vision datasets (ImageNet & CIFAR-10/100) and compare it with a suite of recent approaches for reliable uncertainty estimation.

Large language models (LLMs) have shown exceptional performance as general-purpose assistants, excelling across a variety of reasoning tasks. This achievement represents a significant step toward achieving artificial general intelligence (AGI). Despite these advancements, the effectiveness of LLMs often hinges on the specific prompting strategies employed, and there remains a lack of a robust framework to facilitate learning and generalization across diverse reasoning tasks. To address these challenges, we introduce a novel learning framework, THOUGHT-LIKE-PRO In this framework, we utilize imitation learning to imitate the Chain-of-Thought (CoT) process which is verified and translated from reasoning trajectories generated by a symbolic Prolog logic engine. This framework proceeds in a self-driven manner, that enables LLMs to formulate rules and statements from given instructions and leverage the symbolic Prolog engine to derive results. Subsequently, LLMs convert Prolog-derived successive reasoning trajectories into natural language CoT for imitation learning. Our empirical findings indicate that our proposed approach substantially enhances the reasoning abilities of LLMs and demonstrates robust generalization across out-of-distribution reasoning tasks.

Scaling inference compute enhances reasoning in large language models (LLMs), with long chains-of-thought (CoTs) enabling strategies like backtracking and error correction. Reinforcement learning (RL) has emerged as a crucial method for developing these capabilities, yet the conditions under which long CoTs emerge remain unclear, and RL training requires careful design choices. In this study, we systematically investigate the mechanics of long CoT reasoning, identifying the key factors that enable models to generate long CoT trajectories. Through extensive supervised fine-tuning (SFT) and RL experiments, we present four main findings: (1) While SFT is not strictly necessary, it simplifies training and improves efficiency; (2) Reasoning capabilities tend to emerge with increased training compute, but their development is not guaranteed, making reward shaping crucial for stabilizing CoT length growth; (3) Scaling verifiable reward signals is critical for RL. We find that leveraging noisy, web-extracted solutions with filtering mechanisms shows strong potential, particularly for out-of-distribution (OOD) tasks such as STEM reasoning; and (4) Core abilities like error correction are inherently present in base models, but incentivizing these skills effectively for complex tasks via RL demands significant compute, and measuring their emergence requires a nuanced approach. These insights provide practical guidance for optimizing training strategies to enhance long CoT reasoning in LLMs. Our code is available at: https://github.com/eddycmu/demystify-long-cot.

To further enhance the ability of Large Language Models (LLMs) to solve complex, multi-step reasoning problems, test-time scaling (TTS) methods have gained widespread attention. Existing approaches such as Best-of-N and majority voting are limited as their performance depends on the quality of candidate responses, making them unable to produce a correct solution when all candidates are incorrect. Introducing an additional model to select the best response also incurs significant deployment costs. To this end, we introduce Generative Self-Refinement (GSR), a novel parallel test-time scaling framework where a unified model first generates a set of candidate responses in parallel and then performs self-refinement to synthesize a new superior solution based on a prompt consisting of the problem and these candidates. However, LLMs struggle to perform refinement effectively when prompted directly. Therefore, we design a hybrid training pipeline by jointly optimizing for two complementary objectives, solving problems directly and refining candidate responses. Experimental results demonstrate that our method achieves state-of-the-art performance across five mathematical benchmarks. We further show that this learned self-refinement skill is a model-agnostic enhancement, robust across different model scales and generalizing to out-of-distribution reasoning tasks.

Reinforcement Learning with Verifiable Reward (RLVR) has significantly advanced the complex reasoning abilities of Large Language Models (LLMs). However, it struggles to break through the inherent capability boundaries of the base LLM, due to its essentially on-policy strategy coupled with LLM's immense action space and sparse reward. Critically, RLVR can lead to the capability boundary collapse, narrowing the LLM's problem-solving scope. To address this problem, we propose RL-PLUS, a novel hybrid-policy optimization approach for LLMs that synergizes internal exploitation with external data to achieve stronger reasoning capabilities and surpass the boundaries of base models. RL-PLUS integrates two core components, i.e., Multiple Importance Sampling to address distributional mismatch from external data, and Exploration-Based Advantage Function to guide the model towards high-value, unexplored reasoning paths. We provide both theoretical analysis and extensive experiments to demonstrate the superiority and generalizability of our approach. Compared with existing RLVR methods, RL-PLUS achieves 1) state-of-the-art performance on six math reasoning benchmarks; 2) superior performance on six out-of-distribution reasoning tasks; 3) consistent and significant gains across diverse model families, with average relative improvements up to 69.2\%. Moreover, the analysis of Pass@k curves indicates that RL-PLUS effectively resolves the capability boundary collapse problem.

We propose a hybrid neural network (NN) and PDE approach for learning generalizable PDE dynamics from motion observations. Many NN approaches learn an end-to-end model that implicitly models both the governing PDE and constitutive models (or material models). Without explicit PDE knowledge, these approaches cannot guarantee physical correctness and have limited generalizability. We argue that the governing PDEs are often well-known and should be explicitly enforced rather than learned. Instead, constitutive models are particularly suitable for learning due to their data-fitting nature. To this end, we introduce a new framework termed "Neural Constitutive Laws" (NCLaw), which utilizes a network architecture that strictly guarantees standard constitutive priors, including rotation equivariance and undeformed state equilibrium. We embed this network inside a differentiable simulation and train the model by minimizing a loss function based on the difference between the simulation and the motion observation. We validate NCLaw on various large-deformation dynamical systems, ranging from solids to fluids. After training on a single motion trajectory, our method generalizes to new geometries, initial/boundary conditions, temporal ranges, and even multi-physics systems. On these extremely out-of-distribution generalization tasks, NCLaw is orders-of-magnitude more accurate than previous NN approaches. Real-world experiments demonstrate our method's ability to learn constitutive laws from videos.

Large Language Models (LLMs) are typically fine-tuned for reasoning tasks through a two-stage pipeline of Supervised Fine-Tuning (SFT) followed by Reinforcement Learning (RL), a process fraught with catastrophic forgetting and suboptimal trade-offs between imitation and exploration. Recent single-stage methods attempt to unify SFT and RL using heuristics, but lack a principled mechanism for dynamically balancing the two paradigms. In this paper, we reframe this challenge through the theoretical lens of implicit rewards, viewing SFT and RL not as distinct methods but as complementary reward signals. We introduce Adaptive Meta Fine-Tuning (AMFT), a novel single-stage algorithm that learns the optimal balance between SFT's implicit, path-level reward and RL's explicit, outcome-based reward. The core of AMFT is a meta-gradient adaptive weight controller that treats the SFT-RL balance as a learnable parameter, dynamically optimizing it to maximize long-term task performance. This forward-looking approach, regularized by policy entropy for stability, autonomously discovers an effective training curriculum. We conduct a comprehensive evaluation on challenging benchmarks spanning mathematical reasoning, abstract visual reasoning (General Points), and vision-language navigation (V-IRL). AMFT consistently establishes a new state-of-the-art and demonstrats superior generalization on out-of-distribution (OOD) tasks. Ablation studies and training dynamic analysis confirm that the meta-learning controller is crucial for AMFT's stability, sample efficiency, and performance, offering a more principled and effective paradigm for LLM alignment.Our codes are open-sourced via https://github.com/hlxtsyj/AMFT.

Foundation models have revolutionized general-purpose problem-solving, offering rapid task adaptation through pretraining, meta-training, and finetuning. Recent crucial advances in these paradigms reveal the importance of challenging task prioritized sampling to enhance adaptation robustness under distribution shifts. However, ranking task difficulties over iteration as a preliminary step typically requires exhaustive task evaluation, which is practically unaffordable in computation and data-annotation. This study provides a novel perspective to illuminate the possibility of leveraging the dual importance of adaptation robustness and learning efficiency, particularly in scenarios where task evaluation is risky or costly, such as iterative agent-environment interactions for robotic policy evaluation or computationally intensive inference steps for finetuning foundation models. Firstly, we introduce Model Predictive Task Sampling (MPTS), a framework that bridges the task space and adaptation risk landscape, providing a theoretical foundation for robust active task sampling. MPTS employs a generative model to characterize the episodic optimization process and predicts task-specific adaptation risk via posterior inference. The resulting risk learner amortizes the costly evaluation of task adaptation performance and provably approximates task difficulty rankings. MPTS seamlessly integrates into zero-shot, few-shot, and supervised finetuning settings. Empirically, we conduct extensive experiments in pattern recognition using foundation models and sequential decision-making. Our results demonstrate that MPTS significantly enhances adaptation robustness for tail or out-of-distribution (OOD) tasks and improves learning efficiency compared to state-of-the-art (SOTA) methods. The code is available at the project site https://github.com/thu-rllab/MPTS.

Large-scale reinforcement learning (RL) methods have proven highly effective in enhancing the reasoning abilities of large language models (LLMs), particularly for tasks with verifiable solutions such as mathematics and coding. However, applying this idea to machine translation (MT), where outputs are flexibly formatted and difficult to automatically evaluate with explicit rules, remains underexplored. In this work, we introduce MT-R1-Zero, the first open-source adaptation of the R1-Zero RL framework for MT without supervised fine-tuning or cold-start. We propose a rule-metric mixed reward mechanism to guide LLMs towards improved translation quality via emergent reasoning. On the WMT 24 English-Chinese benchmark, our MT-R1-Zero-3B-Mix achieves competitive performance, surpassing TowerInstruct-7B-v0.2 by an average of 1.26 points. Meanwhile, our MT-R1-Zero-7B-Mix attains a high average score of 62.25 across all metrics, placing it on par with advanced proprietary models such as GPT-4o and Claude-3.5-Sonnet, while the MT-R1-Zero-7B-Sem variant achieves state-of-the-art scores on semantic metrics. Moreover, our work exhibits strong generalization capabilities on out-of-distribution MT tasks, robustly supporting multilingual and low-resource settings. Extensive analysis of model behavior across different initializations and reward metrics offers pioneering insight into the critical role of reward design, LLM adaptability, training dynamics, and emergent reasoning patterns within the R1-Zero paradigm for MT. Our code is available at https://github.com/fzp0424/MT-R1-Zero.

Reward models trained on human preference data have been proven to be effective for aligning Large Language Models (LLMs) with human intent within the reinforcement learning from human feedback (RLHF) framework. However, the generalization capabilities of current reward models to unseen prompts and responses are limited. This limitation can lead to an unexpected phenomenon known as reward over-optimization, where excessive optimization of rewards results in a decline in actual performance. While previous research has advocated for constraining policy optimization, our study proposes a novel approach to enhance the reward model's generalization ability against distribution shifts by regularizing the hidden states. Specifically, we retain the base model's language model head and incorporate a suite of text-generation losses to preserve the hidden states' text generation capabilities, while concurrently learning a reward head behind the same hidden states. Our experimental results demonstrate that the introduced regularization technique markedly improves the accuracy of learned reward models across a variety of out-of-distribution (OOD) tasks and effectively alleviate the over-optimization issue in RLHF, offering a more reliable and robust preference learning paradigm.

Language is often considered a key aspect of human thinking, providing us with exceptional abilities to generalize, explore, plan, replan, and adapt to new situations. However, Reinforcement Learning (RL) agents are far from human-level performance in any of these abilities. We hypothesize one reason for such cognitive deficiencies is that they lack the benefits of thinking in language and that we can improve AI agents by training them to think like humans do. We introduce a novel Imitation Learning framework, Thought Cloning, where the idea is to not just clone the behaviors of human demonstrators, but also the thoughts humans have as they perform these behaviors. While we expect Thought Cloning to truly shine at scale on internet-sized datasets of humans thinking out loud while acting (e.g. online videos with transcripts), here we conduct experiments in a domain where the thinking and action data are synthetically generated. Results reveal that Thought Cloning learns much faster than Behavioral Cloning and its performance advantage grows the further out of distribution test tasks are, highlighting its ability to better handle novel situations. Thought Cloning also provides important benefits for AI Safety and Interpretability, and makes it easier to debug and improve AI. Because we can observe the agent's thoughts, we can (1) more easily diagnose why things are going wrong, making it easier to fix the problem, (2) steer the agent by correcting its thinking, or (3) prevent it from doing unsafe things it plans to do. Overall, by training agents how to think as well as behave, Thought Cloning creates safer, more powerful agents.

Natural Language Processing algorithms have made incredible progress, but they still struggle when applied to out-of-distribution examples. We address a challenging and underexplored version of this domain adaptation problem, where an algorithm is trained on several source domains, and then applied to examples from unseen domains that are unknown at training time. Particularly, no examples, labeled or unlabeled, or any other knowledge about the target domain are available to the algorithm at training time. We present PADA: An example-based autoregressive Prompt learning algorithm for on-the-fly Any-Domain Adaptation, based on the T5 language model. Given a test example, PADA first generates a unique prompt for it and then, conditioned on this prompt, labels the example with respect to the NLP prediction task. PADA is trained to generate a prompt which is a token sequence of unrestricted length, consisting of Domain Related Features (DRFs) that characterize each of the source domains. Intuitively, the generated prompt is a unique signature that maps the test example to a semantic space spanned by the source domains. In experiments with 3 tasks (text classification and sequence tagging), for a total of 14 multi-source adaptation scenarios, PADA substantially outperforms strong baselines.

Recent works show that assembling multiple off-the-shelf large language models (LLMs) can harness their complementary abilities. To achieve this, routing is a promising method, which learns a router to select the most suitable LLM for each query. However, existing routing models are ineffective when multiple LLMs perform well for a query. To address this problem, in this paper, we propose a method called query-based Router by Dual Contrastive learning (RouterDC). The RouterDC model consists of an encoder and LLM embeddings, and we propose two contrastive learning losses to train the RouterDC model. Experimental results show that RouterDC is effective in assembling LLMs and largely outperforms individual top-performing LLMs as well as existing routing methods on both in-distribution (+2.76\%) and out-of-distribution (+1.90\%) tasks. Source code is available at https://github.com/shuhao02/RouterDC.

Improving the multi-step reasoning ability of Large Language Models (LLMs) is a critical yet challenging task. The dominant paradigm, outcome-supervised reinforcement learning (RLVR), rewards only correct final answers, often propagating flawed reasoning and suffering from sparse reward signals. While process-level reward models (PRMs) provide denser, step-by-step feedback, they lack generalizability and interpretability, requiring task-specific segmentation of the reasoning process. To this end, we propose the Dimension-level Reward Model (DRM), a new supervision framework that bridges the gap between these two approaches. DRM evaluates the quality of a reasoning process along three fundamental, complementary, and interpretable dimensions: Confidence for uncertainty calibration, Relevance for semantic alignment, and Coherence for logical consistency. Together, these dimensions capture aspects beyond final answer correctness and enable interpretable assessment without requiring ground truth answers. Experimental results show that DRM provides effective supervision signals, guides the optimization of LLMs and enhances their reasoning ability. In particular, DRM-supervised training achieves consistent gains on both in-distribution and out-of-distribution open-domain tasks, including mathematics, question answering, code execution, and puzzles. Our findings demonstrate that multidimensional supervision of the reasoning process can improve the generalized reasoning ability of LLMs beyond the training distribution.

High-quality and carefully curated data is a cornerstone of training medical large language models, as it directly impacts both generalization and robustness to unseen clinical tasks. We investigate strategies for training and data curation to develop a robust multimodal reasoning model in the medical domain. Our work focuses on supervised fine-tuning (SFT) and explores data recipes that leverage structured reasoning traces. Using our proposed data recipe, we scale experiments to a dataset of over 8 million examples and 6.8 billion response tokens, achieving state-of-the-art performance among open-source models across diverse out-of-distribution medical benchmark tasks. Our results further indicate that curating a high-quality, diverse training dataset with varying structured reasoning trace lengths enables the fine-tuned model to self-calibrate its reasoning trajectory lengths based on the downstream task, without explicit supervision. We present key insights, describe the data curation strategy, and outline next steps toward developing robust medical vision-language reasoning system.

Vision-language-action models (VLAs) have shown great potential as generalist robot policies. However, these models pose urgent safety challenges during deployment, including the risk of physical harm to the environment, the robot itself, and humans. How can safety be explicitly incorporated into VLAs? In this work, we propose SafeVLA, a novel algorithm designed to integrate safety into VLAs, ensuring the protection of the environment, robot hardware and humans in real-world settings. SafeVLA effectively balances safety and task performance by employing large-scale constrained learning within simulated environments. We demonstrate that SafeVLA outperforms the current state-of-the-art method in both safety and task performance, achieving average improvements of 83.58% and 3.85%, respectively, in simulation. By prioritizing safety, our approach eliminates high-risk behaviors and reduces the upper bound of unsafe behaviors to 1/35 of that in the current state-of-the-art, thereby significantly mitigating long-tail risks. Furthermore, the learned safety constraints generalize to diverse, unseen scenarios, including multiple out-of-distribution perturbations and tasks. Our data, models and newly proposed benchmark environment are available at https://sites.google.com/view/pku-safevla.

Due to the outstanding capability for data generation, Generative Adversarial Networks (GANs) have attracted considerable attention in unsupervised learning. However, training GANs is difficult, since the training distribution is dynamic for the discriminator, leading to unstable image representation. In this paper, we address the problem of training GANs from a novel perspective, i.e., robust image classification. Motivated by studies on robust image representation, we propose a simple yet effective module, namely AdaptiveMix, for GANs, which shrinks the regions of training data in the image representation space of the discriminator. Considering it is intractable to directly bound feature space, we propose to construct hard samples and narrow down the feature distance between hard and easy samples. The hard samples are constructed by mixing a pair of training images. We evaluate the effectiveness of our AdaptiveMix with widely-used and state-of-the-art GAN architectures. The evaluation results demonstrate that our AdaptiveMix can facilitate the training of GANs and effectively improve the image quality of generated samples. We also show that our AdaptiveMix can be further applied to image classification and Out-Of-Distribution (OOD) detection tasks, by equipping it with state-of-the-art methods. Extensive experiments on seven publicly available datasets show that our method effectively boosts the performance of baselines. The code is publicly available at https://github.com/WentianZhang-ML/AdaptiveMix.

Neural networks are known to produce poor uncertainty estimations, and a variety of approaches have been proposed to remedy this issue. This includes deep ensemble, a simple and effective method that achieves state-of-the-art results for uncertainty-aware learning tasks. In this work, we explore a combinatorial generalization of deep ensemble called deep combinatorial aggregation (DCA). DCA creates multiple instances of network components and aggregates their combinations to produce diversified model proposals and predictions. DCA components can be defined at different levels of granularity. And we discovered that coarse-grain DCAs can outperform deep ensemble for uncertainty-aware learning both in terms of predictive performance and uncertainty estimation. For fine-grain DCAs, we discover that an average parameterization approach named deep combinatorial weight averaging (DCWA) can improve the baseline training. It is on par with stochastic weight averaging (SWA) but does not require any custom training schedule or adaptation of BatchNorm layers. Furthermore, we propose a consistency enforcing loss that helps the training of DCWA and modelwise DCA. We experiment on in-domain, distributional shift, and out-of-distribution image classification tasks, and empirically confirm the effectiveness of DCWA and DCA approaches.

Structured state space sequence (S4) models have recently achieved state-of-the-art performance on long-range sequence modeling tasks. These models also have fast inference speeds and parallelisable training, making them potentially useful in many reinforcement learning settings. We propose a modification to a variant of S4 that enables us to initialise and reset the hidden state in parallel, allowing us to tackle reinforcement learning tasks. We show that our modified architecture runs asymptotically faster than Transformers in sequence length and performs better than RNN's on a simple memory-based task. We evaluate our modified architecture on a set of partially-observable environments and find that, in practice, our model outperforms RNN's while also running over five times faster. Then, by leveraging the model's ability to handle long-range sequences, we achieve strong performance on a challenging meta-learning task in which the agent is given a randomly-sampled continuous control environment, combined with a randomly-sampled linear projection of the environment's observations and actions. Furthermore, we show the resulting model can adapt to out-of-distribution held-out tasks. Overall, the results presented in this paper show that structured state space models are fast and performant for in-context reinforcement learning tasks. We provide code at https://github.com/luchris429/popjaxrl.

Ensuring safe and effective use of AI requires understanding and anticipating its performance on novel tasks, from advanced scientific challenges to transformed workplace activities. So far, benchmarking has guided progress in AI, but it has offered limited explanatory and predictive power for general-purpose AI systems, given the low transferability across diverse tasks. In this paper, we introduce general scales for AI evaluation that can explain what common AI benchmarks really measure, extract ability profiles of AI systems, and predict their performance for new task instances, in- and out-of-distribution. Our fully-automated methodology builds on 18 newly-crafted rubrics that place instance demands on general scales that do not saturate. Illustrated for 15 large language models and 63 tasks, high explanatory power is unleashed from inspecting the demand and ability profiles, bringing insights on the sensitivity and specificity exhibited by different benchmarks, and how knowledge, metacognition and reasoning are affected by model size, chain-of-thought and distillation. Surprisingly, high predictive power at the instance level becomes possible using these demand levels, providing superior estimates over black-box baseline predictors based on embeddings or finetuning, especially in out-of-distribution settings (new tasks and new benchmarks). The scales, rubrics, battery, techniques and results presented here represent a major step for AI evaluation, underpinning the reliable deployment of AI in the years ahead. (Collaborative platform: https://kinds-of-intelligence-cfi.github.io/ADELE.)

Vision language models (VLMs) have demonstrated impressive performance across a wide range of downstream tasks. However, their proficiency in spatial reasoning remains limited, despite its crucial role in tasks involving navigation and interaction with physical environments. Specifically, most of these tasks rely on the core spatial reasoning capabilities in two-dimensional (2D) environments, and our evaluation reveals that state-of-the-art VLMs frequently generate implausible and incorrect responses to composite spatial reasoning problems, including simple pathfinding tasks that humans can solve effortlessly at a glance. To address this, we explore an effective approach to enhance 2D spatial reasoning within VLMs by training the model solely on basic spatial capabilities. We begin by disentangling the key components of 2D spatial reasoning: direction comprehension, distance estimation, and localization. Our central hypothesis is that mastering these basic spatial capabilities can significantly enhance a model's performance on composite spatial tasks requiring advanced spatial understanding and combinatorial problem-solving, with generalized improvements in visual-spatial tasks. To investigate this hypothesis, we introduce Sparkle, a framework that fine-tunes VLMs on these three basic spatial capabilities by synthetic data generation and targeted supervision to form an instruction dataset for each capability. Our experiments demonstrate that VLMs fine-tuned with Sparkle achieve significant performance gains, not only in the basic tasks themselves but also in generalizing to composite and out-of-distribution spatial reasoning tasks. These findings underscore the effectiveness of mastering basic spatial capabilities in enhancing composite spatial problem-solving, offering insights into systematic strategies for improving VLMs' spatial reasoning capabilities.

Large language models (LLMs) such as GPT-4 sometimes appear to be creative, solving novel tasks often with a few demonstrations in the prompt. These tasks require the models to generalize on distributions different from those from training data -- which is known as out-of-distribution (OOD) generalization. Despite the tremendous success of LLMs, how they approach OOD generalization remains an open and underexplored question. We examine OOD generalization in settings where instances are generated according to hidden rules, including in-context learning with symbolic reasoning. Models are required to infer the hidden rules behind input prompts without any fine-tuning. We empirically examined the training dynamics of Transformers on a synthetic example and conducted extensive experiments on a variety of pretrained LLMs, focusing on a type of components known as induction heads. We found that OOD generalization and composition are tied together -- models can learn rules by composing two self-attention layers, thereby achieving OOD generalization. Furthermore, a shared latent subspace in the embedding (or feature) space acts as a bridge for composition by aligning early layers and later layers, which we refer to as the common bridge representation hypothesis.

Effective out-of-distribution (OOD) detection is crucial for reliable machine learning models, yet most current methods are limited in practical use due to requirements like access to training data or intervention in training. We present a novel method for detecting OOD data in Transformers based on transformation smoothness between intermediate layers of a network (BLOOD), which is applicable to pre-trained models without access to training data. BLOOD utilizes the tendency of between-layer representation transformations of in-distribution (ID) data to be smoother than the corresponding transformations of OOD data, a property that we also demonstrate empirically. We evaluate BLOOD on several text classification tasks with Transformer networks and demonstrate that it outperforms methods with comparable resource requirements. Our analysis also suggests that when learning simpler tasks, OOD data transformations maintain their original sharpness, whereas sharpness increases with more complex tasks.

Detecting out-of-distribution (OOD) data is crucial in machine learning applications to mitigate the risk of model overconfidence, thereby enhancing the reliability and safety of deployed systems. The majority of existing OOD detection methods predominantly address uni-modal inputs, such as images or texts. In the context of multi-modal documents, there is a notable lack of extensive research on the performance of these methods, which have primarily been developed with a focus on computer vision tasks. We propose a novel methodology termed as attention head masking (AHM) for multi-modal OOD tasks in document classification systems. Our empirical results demonstrate that the proposed AHM method outperforms all state-of-the-art approaches and significantly decreases the false positive rate (FPR) compared to existing solutions up to 7.5\%. This methodology generalizes well to multi-modal data, such as documents, where visual and textual information are modeled under the same Transformer architecture. To address the scarcity of high-quality publicly available document datasets and encourage further research on OOD detection for documents, we introduce FinanceDocs, a new document AI dataset. Our code and dataset are publicly available.

Fine-tuning large language models (LLMs) can lead to unintended out-of-distribution generalization. Standard approaches to this problem rely on modifying training data, for example by adding data that better specify the intended generalization. However, this is not always practical. We introduce Concept Ablation Fine-Tuning (CAFT), a technique that leverages interpretability tools to control how LLMs generalize from fine-tuning, without needing to modify the training data or otherwise use data from the target distribution. Given a set of directions in an LLM's latent space corresponding to undesired concepts, CAFT works by ablating these concepts with linear projections during fine-tuning, steering the model away from unintended generalizations. We successfully apply CAFT to three fine-tuning tasks, including emergent misalignment, a phenomenon where LLMs fine-tuned on a narrow task generalize to give egregiously misaligned responses to general questions. Without any changes to the fine-tuning data, CAFT reduces misaligned responses by 10x without degrading performance on the training distribution. Overall, CAFT represents a novel approach for steering LLM generalization without modifying training data.

Human Activity Recognition (HAR) based on wearable inertial sensors plays a critical role in remote health monitoring. In patients with movement disorders, the ability to detect abnormal patient movements in their home environments can enable continuous optimization of treatments and help alert caretakers as needed. Machine learning approaches have been proposed for HAR tasks using Inertial Measurement Unit (IMU) data; however, most rely on application-specific labels and lack generalizability to data collected in different environments or populations. To address this limitation, we propose a new cross-modal self-supervised pretraining approach to learn representations from large-sale unlabeled IMU-video data and demonstrate improved generalizability in HAR tasks on out of distribution (OOD) IMU datasets, including a dataset collected from patients with Parkinson's disease. Specifically, our results indicate that the proposed cross-modal pretraining approach outperforms the current state-of-the-art IMU-video pretraining approach and IMU-only pretraining under zero-shot and few-shot evaluations. Broadly, our study provides evidence that in highly dynamic data modalities, such as IMU signals, cross-modal pretraining may be a useful tool to learn generalizable data representations. Our software is available at https://github.com/scheshmi/IMU-Video-OOD-HAR.

The core of out-of-distribution (OOD) detection is to learn the in-distribution (ID) representation, which is distinguishable from OOD samples. Previous work applied recognition-based methods to learn the ID features, which tend to learn shortcuts instead of comprehensive representations. In this work, we find surprisingly that simply using reconstruction-based methods could boost the performance of OOD detection significantly. We deeply explore the main contributors of OOD detection and find that reconstruction-based pretext tasks have the potential to provide a generally applicable and efficacious prior, which benefits the model in learning intrinsic data distributions of the ID dataset. Specifically, we take Masked Image Modeling as a pretext task for our OOD detection framework (MOOD). Without bells and whistles, MOOD outperforms previous SOTA of one-class OOD detection by 5.7%, multi-class OOD detection by 3.0%, and near-distribution OOD detection by 2.1%. It even defeats the 10-shot-per-class outlier exposure OOD detection, although we do not include any OOD samples for our detection

We expect the generalization error to improve with more samples from a similar task, and to deteriorate with more samples from an out-of-distribution (OOD) task. In this work, we show a counter-intuitive phenomenon: the generalization error of a task can be a non-monotonic function of the number of OOD samples. As the number of OOD samples increases, the generalization error on the target task improves before deteriorating beyond a threshold. In other words, there is value in training on small amounts of OOD data. We use Fisher's Linear Discriminant on synthetic datasets and deep networks on computer vision benchmarks such as MNIST, CIFAR-10, CINIC-10, PACS and DomainNet to demonstrate and analyze this phenomenon. In the idealistic setting where we know which samples are OOD, we show that these non-monotonic trends can be exploited using an appropriately weighted objective of the target and OOD empirical risk. While its practical utility is limited, this does suggest that if we can detect OOD samples, then there may be ways to benefit from them. When we do not know which samples are OOD, we show how a number of go-to strategies such as data-augmentation, hyper-parameter optimization, and pre-training are not enough to ensure that the target generalization error does not deteriorate with the number of OOD samples in the dataset.

In semi-supervised semantic segmentation, existing studies have shown promising results in academic settings with controlled splits of benchmark datasets. However, the potential benefits of leveraging significantly larger sets of unlabeled images remain unexplored. In real-world scenarios, abundant unlabeled images are often available from online sources (web-scraped images) or large-scale datasets. However, these images may have different distributions from those of the target dataset, a situation known as out-of-distribution (OOD). Using these images as unlabeled data in semi-supervised learning can lead to inaccurate pseudo-labels, potentially misguiding network training. In this paper, we propose a new semi-supervised semantic segmentation framework with an open-vocabulary segmentation model (SemiOVS) to effectively utilize unlabeled OOD images. Extensive experiments on Pascal VOC and Context datasets demonstrate two key findings: (1) using additional unlabeled images improves the performance of semi-supervised learners in scenarios with few labels, and (2) using the open-vocabulary segmentation (OVS) model to pseudo-label OOD images leads to substantial performance gains. In particular, SemiOVS outperforms existing PrevMatch and SemiVL methods by +3.5 and +3.0 mIoU, respectively, on Pascal VOC with a 92-label setting, achieving state-of-the-art performance. These findings demonstrate that our approach effectively utilizes abundant unlabeled OOD images for semantic segmentation tasks. We hope this work can inspire future research and real-world applications. The code is available at https://github.com/wooseok-shin/SemiOVS

The crux of effective out-of-distribution (OOD) detection lies in acquiring a robust in-distribution (ID) representation, distinct from OOD samples. While previous methods predominantly leaned on recognition-based techniques for this purpose, they often resulted in shortcut learning, lacking comprehensive representations. In our study, we conducted a comprehensive analysis, exploring distinct pretraining tasks and employing various OOD score functions. The results highlight that the feature representations pre-trained through reconstruction yield a notable enhancement and narrow the performance gap among various score functions. This suggests that even simple score functions can rival complex ones when leveraging reconstruction-based pretext tasks. Reconstruction-based pretext tasks adapt well to various score functions. As such, it holds promising potential for further expansion. Our OOD detection framework, MOODv2, employs the masked image modeling pretext task. Without bells and whistles, MOODv2 impressively enhances 14.30% AUROC to 95.68% on ImageNet and achieves 99.98% on CIFAR-10.

Identifying Out-of-distribution (OOD) data is becoming increasingly critical as the real-world applications of deep learning methods expand. Post-hoc methods modify softmax scores fine-tuned on outlier data or leverage intermediate feature layers to identify distinctive patterns between In-Distribution (ID) and OOD samples. Other methods focus on employing diverse OOD samples to learn discrepancies between ID and OOD. These techniques, however, are typically dependent on the quality of the outlier samples assumed. Density-based methods explicitly model class-conditioned distributions but this requires long training time or retraining the classifier. To tackle these issues, we introduce FlowCon, a new density-based OOD detection technique. Our main innovation lies in efficiently combining the properties of normalizing flow with supervised contrastive learning, ensuring robust representation learning with tractable density estimation. Empirical evaluation shows the enhanced performance of our method across common vision datasets such as CIFAR-10 and CIFAR-100 pretrained on ResNet18 and WideResNet classifiers. We also perform quantitative analysis using likelihood plots and qualitative visualization using UMAP embeddings and demonstrate the robustness of the proposed method under various OOD contexts. Code will be open-sourced post decision.

Detecting out-of-distribution (OOD) samples is crucial for ensuring the safety of machine learning systems and has shaped the field of OOD detection. Meanwhile, several other problems are closely related to OOD detection, including anomaly detection (AD), novelty detection (ND), open set recognition (OSR), and outlier detection (OD). To unify these problems, a generalized OOD detection framework was proposed, taxonomically categorizing these five problems. However, Vision Language Models (VLMs) such as CLIP have significantly changed the paradigm and blurred the boundaries between these fields, again confusing researchers. In this survey, we first present a generalized OOD detection v2, encapsulating the evolution of AD, ND, OSR, OOD detection, and OD in the VLM era. Our framework reveals that, with some field inactivity and integration, the demanding challenges have become OOD detection and AD. In addition, we also highlight the significant shift in the definition, problem settings, and benchmarks; we thus feature a comprehensive review of the methodology for OOD detection, including the discussion over other related tasks to clarify their relationship to OOD detection. Finally, we explore the advancements in the emerging Large Vision Language Model (LVLM) era, such as GPT-4V. We conclude this survey with open challenges and future directions.

Interpretability research now offers a variety of techniques for identifying abstract internal mechanisms in neural networks. Can such techniques be used to predict how models will behave on out-of-distribution examples? In this work, we provide a positive answer to this question. Through a diverse set of language modeling tasks--including symbol manipulation, knowledge retrieval, and instruction following--we show that the most robust features for correctness prediction are those that play a distinctive causal role in the model's behavior. Specifically, we propose two methods that leverage causal mechanisms to predict the correctness of model outputs: counterfactual simulation (checking whether key causal variables are realized) and value probing (using the values of those variables to make predictions). Both achieve high AUC-ROC in distribution and outperform methods that rely on causal-agnostic features in out-of-distribution settings, where predicting model behaviors is more crucial. Our work thus highlights a novel and significant application for internal causal analysis of language models.

As the size of the pre-trained language model (PLM) continues to increase, numerous parameter-efficient transfer learning methods have been proposed recently to compensate for the tremendous cost of fine-tuning. Despite the impressive results achieved by large pre-trained language models (PLMs) and various parameter-efficient transfer learning (PETL) methods on sundry benchmarks, it remains unclear if they can handle inputs that have been distributionally shifted effectively. In this study, we systematically explore how the ability to detect out-of-distribution (OOD) changes as the size of the PLM grows or the transfer methods are altered. Specifically, we evaluated various PETL techniques, including fine-tuning, Adapter, LoRA, and prefix-tuning, on three different intention classification tasks, each utilizing various language models with different scales.

We consider the two related problems of detecting if an example is misclassified or out-of-distribution. We present a simple baseline that utilizes probabilities from softmax distributions. Correctly classified examples tend to have greater maximum softmax probabilities than erroneously classified and out-of-distribution examples, allowing for their detection. We assess performance by defining several tasks in computer vision, natural language processing, and automatic speech recognition, showing the effectiveness of this baseline across all. We then show the baseline can sometimes be surpassed, demonstrating the room for future research on these underexplored detection tasks.

As black-box models increasingly power high-stakes applications, a variety of data-driven explanation methods have been introduced. Meanwhile, machine learning models are constantly challenged by distributional shifts. A question naturally arises: Are data-driven explanations robust against out-of-distribution data? Our empirical results show that even though predict correctly, the model might still yield unreliable explanations under distributional shifts. How to develop robust explanations against out-of-distribution data? To address this problem, we propose an end-to-end model-agnostic learning framework Distributionally Robust Explanations (DRE). The key idea is, inspired by self-supervised learning, to fully utilizes the inter-distribution information to provide supervisory signals for the learning of explanations without human annotation. Can robust explanations benefit the model's generalization capability? We conduct extensive experiments on a wide range of tasks and data types, including classification and regression on image and scientific tabular data. Our results demonstrate that the proposed method significantly improves the model's performance in terms of explanation and prediction robustness against distributional shifts.

Detecting out-of-distribution (OOD) data is a critical challenge in machine learning due to model overconfidence, often without awareness of their epistemological limits. We hypothesize that ``neural collapse'', a phenomenon affecting in-distribution data for models trained beyond loss convergence, also influences OOD data. To benefit from this interplay, we introduce NECO, a novel post-hoc method for OOD detection, which leverages the geometric properties of ``neural collapse'' and of principal component spaces to identify OOD data. Our extensive experiments demonstrate that NECO achieves state-of-the-art results on both small and large-scale OOD detection tasks while exhibiting strong generalization capabilities across different network architectures. Furthermore, we provide a theoretical explanation for the effectiveness of our method in OOD detection. Code is available at https://gitlab.com/drti/neco

Detecting out-of-distribution (OOD) inputs is a central challenge for safely deploying machine learning models in the real world. Existing solutions are mainly driven by small datasets, with low resolution and very few class labels (e.g., CIFAR). As a result, OOD detection for large-scale image classification tasks remains largely unexplored. In this paper, we bridge this critical gap by proposing a group-based OOD detection framework, along with a novel OOD scoring function termed MOS. Our key idea is to decompose the large semantic space into smaller groups with similar concepts, which allows simplifying the decision boundaries between in- vs. out-of-distribution data for effective OOD detection. Our method scales substantially better for high-dimensional class space than previous approaches. We evaluate models trained on ImageNet against four carefully curated OOD datasets, spanning diverse semantics. MOS establishes state-of-the-art performance, reducing the average FPR95 by 14.33% while achieving 6x speedup in inference compared to the previous best method.

Multimodal fusion, leveraging data like vision and language, is rapidly gaining traction. This enriched data representation improves performance across various tasks. Existing methods for out-of-distribution (OOD) detection, a critical area where AI models encounter unseen data in real-world scenarios, rely heavily on whole-image features. These image-level features can include irrelevant information that hinders the detection of OOD samples, ultimately limiting overall performance. In this paper, we propose TagOOD, a novel approach for OOD detection that leverages vision-language representations to achieve label-free object feature decoupling from whole images. This decomposition enables a more focused analysis of object semantics, enhancing OOD detection performance. Subsequently, TagOOD trains a lightweight network on the extracted object features to learn representative class centers. These centers capture the central tendencies of IND object classes, minimizing the influence of irrelevant image features during OOD detection. Finally, our approach efficiently detects OOD samples by calculating distance-based metrics as OOD scores between learned centers and test samples. We conduct extensive experiments to evaluate TagOOD on several benchmark datasets and demonstrate its superior performance compared to existing OOD detection methods. This work presents a novel perspective for further exploration of multimodal information utilization in OOD detection, with potential applications across various tasks.

Handling distribution shifts from training data, known as out-of-distribution (OOD) generalization, poses a significant challenge in the field of machine learning. While a pre-trained vision-language model like CLIP has demonstrated remarkable zero-shot performance, further adaptation of the model to downstream tasks leads to undesirable degradation for OOD data. In this work, we introduce Sparse Adaptation for Fine-Tuning (SAFT), a method that prevents fine-tuning from forgetting the general knowledge in the pre-trained model. SAFT only updates a small subset of important parameters whose gradient magnitude is large, while keeping the other parameters frozen. SAFT is straightforward to implement and conceptually simple. Extensive experiments show that with only 0.1% of the model parameters, SAFT can significantly improve the performance of CLIP. It consistently outperforms baseline methods across several benchmarks. On the few-shot learning benchmark of ImageNet and its variants, SAFT gives a gain of 5.15% on average over the conventional fine-tuning method in OOD settings.

Knowledge distillation from LLMs is essential for the efficient deployment of language models. Prior works have proposed data generation using LLMs for preparing distilled models. We argue that generating data with LLMs is prone to sampling mainly from the center of original content distribution. This limitation hinders the distilled model from learning the true underlying data distribution and to forget the tails of the distributions (samples with lower probability). To this end, we propose GOLD, a task-agnostic data generation and knowledge distillation framework, which employs an iterative out-of-distribution-guided feedback mechanism for the LLM. As a result, the generated data improves the generalizability of distilled models. An energy-based OOD evaluation approach is also introduced to deal with noisy generated data. Our extensive experiments on 10 different classification and sequence-to-sequence tasks in NLP show that GOLD respectively outperforms prior arts and the LLM with an average improvement of 5% and 14%. We will also show that the proposed method is applicable to less explored and novel tasks. The code is available.

Generalizing to out-of-distribution (OOD) data or unseen domain, termed OOD generalization, still lacks appropriate theoretical guarantees. Canonical OOD bounds focus on different distance measurements between source and target domains but fail to consider the optimization property of the learned model. As empirically shown in recent work, the sharpness of learned minima influences OOD generalization. To bridge this gap between optimization and OOD generalization, we study the effect of sharpness on how a model tolerates data change in domain shift which is usually captured by "robustness" in generalization. In this paper, we give a rigorous connection between sharpness and robustness, which gives better OOD guarantees for robust algorithms. It also provides a theoretical backing for "flat minima leads to better OOD generalization". Overall, we propose a sharpness-based OOD generalization bound by taking robustness into consideration, resulting in a tighter bound than non-robust guarantees. Our findings are supported by the experiments on a ridge regression model, as well as the experiments on deep learning classification tasks.

Pre-trained language models (PLMs) have become a prevalent technique in deep learning for code, utilizing a two-stage pre-training and fine-tuning procedure to acquire general knowledge about code and specialize in a variety of downstream tasks. However, the dynamic nature of software codebases poses a challenge to the effectiveness and robustness of PLMs. In particular, world-realistic scenarios potentially lead to significant differences between the distribution of the pre-training and test data, i.e., distribution shift, resulting in a degradation of the PLM's performance on downstream tasks. In this paper, we stress the need for adapting PLMs of code to software data whose distribution changes over time, a crucial problem that has been overlooked in previous works. The motivation of this work is to consider the PLM in a non-stationary environment, where fine-tuning data evolves over time according to a software evolution scenario. Specifically, we design a scenario where the model needs to learn from a stream of programs containing new, unseen APIs over time. We study two widely used PLM architectures, i.e., a GPT2 decoder and a RoBERTa encoder, on two downstream tasks, API call and API usage prediction. We demonstrate that the most commonly used fine-tuning technique from prior work is not robust enough to handle the dynamic nature of APIs, leading to the loss of previously acquired knowledge i.e., catastrophic forgetting. To address these issues, we implement five continual learning approaches, including replay-based and regularization-based methods. Our findings demonstrate that utilizing these straightforward methods effectively mitigates catastrophic forgetting in PLMs across both downstream tasks while achieving comparable or superior performance.

Failure of machine learning models to generalize to new data is a core problem limiting the reliability of AI systems, partly due to the lack of simple and robust methods for comparing new data to the original training dataset. We propose a standardized approach for assessing data similarity in a model-agnostic manner by constructing a supervised autoencoder for generalizability estimation (SAGE). We compare points in a low-dimensional embedded latent space, defining empirical probability measures for k-Nearest Neighbors (kNN) distance, reconstruction of inputs and task-based performance. As proof of concept for classification tasks, we use MNIST and CIFAR-10 to demonstrate how an ensemble output probability score can separate deformed images from a mixture of typical test examples, and how this SAGE score is robust to transformations of increasing severity. As further proof of concept, we extend this approach to a regression task using non-imaging data (UCI Abalone). In all cases, we show that out-of-the-box model performance increases after SAGE score filtering, even when applied to data from the model's own training and test datasets. Our out-of-distribution scoring method can be introduced during several steps of model construction and assessment, leading to future improvements in responsible deep learning implementation.

Clinically deployed deep learning-based segmentation models are known to fail on data outside of their training distributions. While clinicians review the segmentations, these models tend to perform well in most instances, which could exacerbate automation bias. Therefore, detecting out-of-distribution images at inference is critical to warn the clinicians that the model likely failed. This work applied the Mahalanobis distance (MD) post hoc to the bottleneck features of four Swin UNETR and nnU-net models that segmented the liver on T1-weighted magnetic resonance imaging and computed tomography. By reducing the dimensions of the bottleneck features with either principal component analysis or uniform manifold approximation and projection, images the models failed on were detected with high performance and minimal computational load. In addition, this work explored a non-parametric alternative to the MD, a k-th nearest neighbors distance (KNN). KNN drastically improved scalability and performance over MD when both were applied to raw and average-pooled bottleneck features.

Recent progress has pushed AI frontiers from pattern recognition tasks toward problems that require step by step, System2 style reasoning, especially with large language models. Yet, unlike learning, where generalization and out of distribution (OoD) evaluation concepts are well formalized, there is no clear, consistent definition or metric for reasoning ability. We propose Complexity Out of Distribution (Complexity OoD) generalization as a framework and problem setting to define and measure reasoning. A model exhibits Complexity OoD generalization when it maintains performance on test instances whose minimal required solution complexity, either representational (richer solution structure) or computational (more reasoning steps/program length), exceeds that of all training examples. We formalize complexity via solution description Kolmogorov complexity and operational proxies (e.g., object/relation counts; reasoning step counts), clarifying how Complexity OoD differs from length and compositional OoD. This lens unifies learning and reasoning: many cases solvable with System1 like processing at low complexity become System2 like under complexity pressure, while System2 can be viewed as generalization over solution structures. We translate this perspective into practice with recommendations for operationalizing Complexity OoD across the stack: incorporating complexity into benchmark and evaluation metric design, rethinking supervision to target solution traces, seeking and designing inductive biases for Complexity OoD generalization, addressing learning to reason spillovers such as spurious shortcuts, semantic robustness, catastrophic forgetting, and step wise calibration. Because Complexity OoD cannot be solved by scaling data alone, progress toward robust reasoning will require architectures and training regimes that explicitly model and allocate computation with respect to complexity.

Foundation models are redefining how AI systems are built. Practitioners now follow a standard procedure to build their machine learning solutions: from a pre-trained foundation model, they fine-tune the weights on the target task of interest. So, the Internet is swarmed by a handful of foundation models fine-tuned on many diverse tasks: these individual fine-tunings exist in isolation without benefiting from each other. In our opinion, this is a missed opportunity, as these specialized models contain rich and diverse features. In this paper, we thus propose model ratatouille, a new strategy to recycle the multiple fine-tunings of the same foundation model on diverse auxiliary tasks. Specifically, we repurpose these auxiliary weights as initializations for multiple parallel fine-tunings on the target task; then, we average all fine-tuned weights to obtain the final model. This recycling strategy aims at maximizing the diversity in weights by leveraging the diversity in auxiliary tasks. Empirically, it improves the state of the art on the reference DomainBed benchmark for out-of-distribution generalization. Looking forward, this work contributes to the emerging paradigm of updatable machine learning where, akin to open-source software development, the community collaborates to reliably update machine learning models.

A key property of reasoning systems is the ability to make sharp decisions on their input data. For contemporary AI systems, a key carrier of sharp behaviour is the softmax function, with its capability to perform differentiable query-key lookups. It is a common belief that the predictive power of networks leveraging softmax arises from "circuits" which sharply perform certain kinds of computations consistently across many diverse inputs. However, for these circuits to be robust, they would need to generalise well to arbitrary valid inputs. In this paper, we dispel this myth: even for tasks as simple as finding the maximum key, any learned circuitry must disperse as the number of items grows at test time. We attribute this to a fundamental limitation of the softmax function to robustly approximate sharp functions, prove this phenomenon theoretically, and propose adaptive temperature as an ad-hoc technique for improving the sharpness of softmax at inference time.

Out-of-distribution (OOD) detection is critical for safety-sensitive machine learning applications and has been extensively studied, yielding a plethora of methods developed in the literature. However, most studies for OOD detection did not use pre-trained models and trained a backbone from scratch. In recent years, transferring knowledge from large pre-trained models to downstream tasks by lightweight tuning has become mainstream for training in-distribution (ID) classifiers. To bridge the gap between the practice of OOD detection and current classifiers, the unique and crucial problem is that the samples whose information networks know often come as OOD input. We consider that such data may significantly affect the performance of large pre-trained networks because the discriminability of these OOD data depends on the pre-training algorithm. Here, we define such OOD data as PT-OOD (Pre-Trained OOD) data. In this paper, we aim to reveal the effect of PT-OOD on the OOD detection performance of pre-trained networks from the perspective of pre-training algorithms. To achieve this, we explore the PT-OOD detection performance of supervised and self-supervised pre-training algorithms with linear-probing tuning, the most common efficient tuning method. Through our experiments and analysis, we find that the low linear separability of PT-OOD in the feature space heavily degrades the PT-OOD detection performance, and self-supervised models are more vulnerable to PT-OOD than supervised pre-trained models, even with state-of-the-art detection methods. To solve this vulnerability, we further propose a unique solution to large-scale pre-trained models: Leveraging powerful instance-by-instance discriminative representations of pre-trained models and detecting OOD in the feature space independent of the ID decision boundaries. The code will be available via https://github.com/AtsuMiyai/PT-OOD.

The advent of pre-trained Language Models (LMs) has markedly advanced natural language processing, but their efficacy in out-of-distribution (OOD) scenarios remains a significant challenge. Computational argumentation (CA), modeling human argumentation processes, is a field notably impacted by these challenges because complex annotation schemes and high annotation costs naturally lead to resources barely covering the multiplicity of available text sources and topics. Due to this data scarcity, generalization to data from uncovered covariant distributions is a common challenge for CA tasks like stance detection or argument classification. This work systematically assesses LMs' capabilities for such OOD scenarios. While previous work targets specific OOD types like topic shifts or OOD uniformly, we address three prevalent OOD scenarios in CA: topic shift, domain shift, and language shift. Our findings challenge the previously asserted general superiority of in-context learning (ICL) for OOD. We find that the efficacy of such learning paradigms varies with the type of OOD. Specifically, while ICL excels for domain shifts, prompt-based fine-tuning surpasses for topic shifts. To sum up, we navigate the heterogeneity of OOD scenarios in CA and empirically underscore the potential of base-sized LMs in overcoming these challenges.

Large vision-language models have achieved outstanding performance, but their size and computational requirements make their deployment on resource-constrained devices and time-sensitive tasks impractical. Model distillation, the process of creating smaller, faster models that maintain the performance of larger models, is a promising direction towards the solution. This paper investigates the distillation of visual representations in large teacher vision-language models into lightweight student models using a small- or mid-scale dataset. Notably, this study focuses on open-vocabulary out-of-distribution (OOD) generalization, a challenging problem that has been overlooked in previous model distillation literature. We propose two principles from vision and language modality perspectives to enhance student's OOD generalization: (1) by better imitating teacher's visual representation space, and carefully promoting better coherence in vision-language alignment with the teacher; (2) by enriching the teacher's language representations with informative and finegrained semantic attributes to effectively distinguish between different labels. We propose several metrics and conduct extensive experiments to investigate their techniques. The results demonstrate significant improvements in zero-shot and few-shot student performance on open-vocabulary out-of-distribution classification, highlighting the effectiveness of our proposed approaches. Code released at https://github.com/xuanlinli17/large_vlm_distillation_ood

Pre-trained language models (PLMs) are known to improve the generalization performance of natural language understanding models by leveraging large amounts of data during the pre-training phase. However, the out-of-distribution (OOD) generalization problem remains a challenge in many NLP tasks, limiting the real-world deployment of these methods. This paper presents the first attempt at creating a unified benchmark named GLUE-X for evaluating OOD robustness in NLP models, highlighting the importance of OOD robustness and providing insights on how to measure the robustness of a model and how to improve it. The benchmark includes 13 publicly available datasets for OOD testing, and evaluations are conducted on 8 classic NLP tasks over 21 popularly used PLMs, including GPT-3 and GPT-3.5. Our findings confirm the need for improved OOD accuracy in NLP tasks, as significant performance degradation was observed in all settings compared to in-distribution (ID) accuracy.

Despite the remarkable versatility of Large Language Models (LLMs) and Multimodal LLMs (MLLMs) to generalize across both language and vision tasks, LLMs and MLLMs have shown vulnerability to jailbreaking, generating textual outputs that undermine safety, ethical, and bias standards when exposed to harmful or sensitive inputs. With the recent advancement of safety alignment via preference-tuning from human feedback, LLMs and MLLMs have been equipped with safety guardrails to yield safe, ethical, and fair responses with regard to harmful inputs. However, despite the significance of safety alignment, research on the vulnerabilities remains largely underexplored. In this paper, we investigate the unexplored vulnerability of the safety alignment, examining its ability to consistently provide safety guarantees for out-of-distribution(OOD)-ifying harmful inputs that may fall outside the aligned data distribution. Our key observation is that OOD-ifying the vanilla harmful inputs highly increases the uncertainty of the model to discern the malicious intent within the input, leading to a higher chance of being jailbroken. Exploiting this vulnerability, we propose JOOD, a new Jailbreak framework via OOD-ifying inputs beyond the safety alignment. We explore various off-the-shelf visual and textual transformation techniques for OOD-ifying the harmful inputs. Notably, we observe that even simple mixing-based techniques such as image mixup prove highly effective in increasing the uncertainty of the model, thereby facilitating the bypass of the safety alignment. Experiments across diverse jailbreak scenarios demonstrate that JOOD effectively jailbreaks recent proprietary LLMs and MLLMs such as GPT-4 and o1 with high attack success rate, which previous attack approaches have consistently struggled to jailbreak. Code is available at https://github.com/naver-ai/JOOD.

Modern machine learning models deployed in the wild can encounter both covariate and semantic shifts, giving rise to the problems of out-of-distribution (OOD) generalization and OOD detection respectively. While both problems have received significant research attention lately, they have been pursued independently. This may not be surprising, since the two tasks have seemingly conflicting goals. This paper provides a new unified approach that is capable of simultaneously generalizing to covariate shifts while robustly detecting semantic shifts. We propose a margin-based learning framework that exploits freely available unlabeled data in the wild that captures the environmental test-time OOD distributions under both covariate and semantic shifts. We show both empirically and theoretically that the proposed margin constraint is the key to achieving both OOD generalization and detection. Extensive experiments show the superiority of our framework, outperforming competitive baselines that specialize in either OOD generalization or OOD detection. Code is publicly available at https://github.com/deeplearning-wisc/scone.

Real-world medical image segmentation has tremendous long-tailed complexity of objects, among which tail conditions correlate with relatively rare diseases and are clinically significant. A trustworthy medical AI algorithm should demonstrate its effectiveness on tail conditions to avoid clinically dangerous damage in these out-of-distribution (OOD) cases. In this paper, we adopt the concept of object queries in Mask Transformers to formulate semantic segmentation as a soft cluster assignment. The queries fit the feature-level cluster centers of inliers during training. Therefore, when performing inference on a medical image in real-world scenarios, the similarity between pixels and the queries detects and localizes OOD regions. We term this OOD localization as MaxQuery. Furthermore, the foregrounds of real-world medical images, whether OOD objects or inliers, are lesions. The difference between them is less than that between the foreground and background, possibly misleading the object queries to focus redundantly on the background. Thus, we propose a query-distribution (QD) loss to enforce clear boundaries between segmentation targets and other regions at the query level, improving the inlier segmentation and OOD indication. Our proposed framework is tested on two real-world segmentation tasks, i.e., segmentation of pancreatic and liver tumors, outperforming previous state-of-the-art algorithms by an average of 7.39% on AUROC, 14.69% on AUPR, and 13.79% on FPR95 for OOD localization. On the other hand, our framework improves the performance of inlier segmentation by an average of 5.27% DSC when compared with the leading baseline nnUNet.

Generalization to novel compound tasks under distribution shift is important for deploying transformer-based language models (LMs). This work investigates Chain-of-Thought (CoT) reasoning as a means to enhance OOD generalization. Through controlled experiments across several compound tasks, we reveal three key insights: (1) While QA-trained models achieve near-perfect in-distribution accuracy, their OOD performance degrades catastrophically, even with 10000k+ training examples; (2) the granularity of CoT data strongly correlates with generalization performance; finer-grained CoT data leads to better generalization; (3) CoT exhibits remarkable sample efficiency, matching QA performance with much less (even 80%) data. Theoretically, we demonstrate that compound tasks inherently permit shortcuts in Q-A data that misalign with true reasoning principles, while CoT forces internalization of valid dependency structures, and thus can achieve better generalization. Further, we show that transformer positional embeddings can amplify generalization by emphasizing subtask condition recurrence in long CoT sequences. Our combined theoretical and empirical analysis provides compelling evidence for CoT reasoning as a crucial training paradigm for enabling LM generalization under real-world distributional shifts for compound tasks.

Large language models can solve tasks that were not present in the training set. This capability is believed to be due to in-context learning and skill composition. In this work, we study the emergence of in-context learning and skill composition in a collection of modular arithmetic tasks. Specifically, we consider a finite collection of linear modular functions z = a , x + b , y ;mod; p labeled by the vector (a, b) in Z_p^2. We use some of these tasks for pre-training and the rest for out-of-distribution testing. We empirically show that a GPT-style transformer exhibits a transition from in-distribution to out-of-distribution generalization as the number of pre-training tasks increases. We find that the smallest model capable of out-of-distribution generalization requires two transformer blocks, while for deeper models, the out-of-distribution generalization phase is transient, necessitating early stopping. Finally, we perform an interpretability study of the pre-trained models, revealing the highly structured representations in both phases; and discuss the learnt algorithm.

Out-of-distribution (OOD) generalization, where the model needs to handle distribution shifts from training, is a major challenge of machine learning. Recently, contrastive language-image pre-training (CLIP) models have shown impressive zero-shot ability, revealing a promising path toward OOD generalization. However, to boost upon zero-shot performance, further adaptation of CLIP on downstream tasks is indispensable but undesirably degrades OOD generalization ability. In this paper, we aim at generalizing CLIP to out-of-distribution test data on downstream tasks. Beyond the two canonical OOD situations, domain shift and open class, we tackle a more general but difficult in-the-wild setting where both OOD situations may occur on the unseen test data. We propose CLIPood, a simple fine-tuning method that can adapt CLIP models to all OOD situations. To exploit semantic relations between classes from the text modality, CLIPood introduces a new training objective, margin metric softmax (MMS), with class adaptive margins for fine-tuning. Moreover, to incorporate both the pre-trained zero-shot model and the fine-tuned task-adaptive model, CLIPood proposes a new Beta moving average (BMA) to maintain a temporal ensemble according to Beta distribution. Experiments on diverse datasets with different OOD scenarios show that CLIPood consistently outperforms existing generalization techniques.

Large language models (LLMs) possess broad world knowledge and strong general-purpose reasoning ability, yet they struggle to learn from many in-context examples on standard machine learning (ML) tasks, that is, to leverage many-shot demonstrations purely via in-context learning (ICL) without gradient descent. We introduce MachineLearningLM, a portable continued-pretraining framework that equips a general-purpose LLM with robust in-context ML capability while preserving its general knowledge and reasoning for broader chat workflows. Our pretraining procedure synthesizes ML tasks from millions of structural causal models (SCMs), spanning shot counts up to 1,024. We begin with a random-forest teacher, distilling tree-based decision strategies into the LLM to strengthen robustness in numerical modeling. All tasks are serialized with a token-efficient prompt, enabling 3x to 6x more examples per context window and delivering up to 50x amortized throughput via batch inference. Despite a modest setup (Qwen-2.5-7B-Instruct with LoRA rank 8), MachineLearningLM outperforms strong LLM baselines (e.g., GPT-5-mini) by an average of about 15% on out-of-distribution tabular classification across finance, physics, biology, and healthcare domains. It exhibits a striking many-shot scaling law: accuracy increases monotonically as in-context demonstrations grow from 8 to 1,024. Without any task-specific training, it attains random-forest-level accuracy across hundreds of shots. General chat capabilities, including knowledge and reasoning, are preserved: it achieves 75.4% on MMLU.

Offline goal-conditioned RL (GCRL) offers a way to train general-purpose agents from fully offline datasets. In addition to being conservative within the dataset, the generalization ability to achieve unseen goals is another fundamental challenge for offline GCRL. However, to the best of our knowledge, this problem has not been well studied yet. In this paper, we study out-of-distribution (OOD) generalization of offline GCRL both theoretically and empirically to identify factors that are important. In a number of experiments, we observe that weighted imitation learning enjoys better generalization than pessimism-based offline RL method. Based on this insight, we derive a theory for OOD generalization, which characterizes several important design choices. We then propose a new offline GCRL method, Generalizable Offline goAl-condiTioned RL (GOAT), by combining the findings from our theoretical and empirical studies. On a new benchmark containing 9 independent identically distributed (IID) tasks and 17 OOD tasks, GOAT outperforms current state-of-the-art methods by a large margin.

We report DynaCLR, a self-supervised method for embedding cell and organelle Dynamics via Contrastive Learning of Representations of time-lapse images. DynaCLR integrates single-cell tracking and time-aware contrastive sampling to learn robust, temporally regularized representations of cell dynamics. DynaCLR embeddings generalize effectively to in-distribution and out-of-distribution datasets, and can be used for several downstream tasks with sparse human annotations. We demonstrate efficient annotations of cell states with a human-in-the-loop using fluorescence and label-free imaging channels. DynaCLR method enables diverse downstream biological analyses: classification of cell division and infection, clustering heterogeneous cell migration patterns, cross-modal distillation of cell states from fluorescence to label-free channel, alignment of asynchronous cellular responses and broken cell tracks, and discovering organelle response due to infection. DynaCLR is a flexible method for comparative analyses of dynamic cellular responses to pharmacological, microbial, and genetic perturbations. We provide PyTorch-based implementations of the model training and inference pipeline (https://github.com/mehta-lab/viscy) and a GUI (https://github.com/czbiohub-sf/napari-iohub) for the visualization and annotation of trajectories of cells in the real space and the embedding space.

Large-scale image-text pre-trained models enable zero-shot classification and provide consistent accuracy across various data distributions. Nonetheless, optimizing these models in downstream tasks typically requires fine-tuning, which reduces generalization to out-of-distribution (OOD) data and demands extensive computational resources. We introduce Robust Adapter (R-Adapter), a novel method for fine-tuning zero-shot models to downstream tasks while simultaneously addressing both these issues. Our method integrates lightweight modules into the pre-trained model and employs novel self-ensemble techniques to boost OOD robustness and reduce storage expenses substantially. Furthermore, we propose MPM-NCE loss designed for fine-tuning on vision-language downstream tasks. It ensures precise alignment of multiple image-text pairs and discriminative feature learning. By extending the benchmark for robust fine-tuning beyond classification to include diverse tasks such as cross-modal retrieval and open vocabulary segmentation, we demonstrate the broad applicability of R-Adapter. Our extensive experiments demonstrate that R-Adapter achieves state-of-the-art performance across a diverse set of tasks, tuning only 13% of the parameters of the CLIP encoders.

In our study, we explore methods for detecting unwanted content lurking in visual datasets. We provide a theoretical analysis demonstrating that a model capable of successfully partitioning visual data can be obtained using only textual data. Based on the analysis, we propose Hassle-Free Textual Training (HFTT), a streamlined method capable of acquiring detectors for unwanted visual content, using only synthetic textual data in conjunction with pre-trained vision-language models. HFTT features an innovative objective function that significantly reduces the necessity for human involvement in data annotation. Furthermore, HFTT employs a clever textual data synthesis method, effectively emulating the integration of unknown visual data distribution into the training process at no extra cost. The unique characteristics of HFTT extend its utility beyond traditional out-of-distribution detection, making it applicable to tasks that address more abstract concepts. We complement our analyses with experiments in out-of-distribution detection and hateful image detection. Our codes are available at https://github.com/Saehyung-Lee/HFTT

Scientific information extraction (SciIE) is critical for converting unstructured knowledge from scholarly articles into structured data (entities and relations). Several datasets have been proposed for training and validating SciIE models. However, due to the high complexity and cost of annotating scientific texts, those datasets restrict their annotations to specific parts of paper, such as abstracts, resulting in the loss of diverse entity mentions and relations in context. In this paper, we release a new entity and relation extraction dataset for entities related to datasets, methods, and tasks in scientific articles. Our dataset contains 106 manually annotated full-text scientific publications with over 24k entities and 12k relations. To capture the intricate use and interactions among entities in full texts, our dataset contains a fine-grained tag set for relations. Additionally, we provide an out-of-distribution test set to offer a more realistic evaluation. We conduct comprehensive experiments, including state-of-the-art supervised models and our proposed LLM-based baselines, and highlight the challenges presented by our dataset, encouraging the development of innovative models to further the field of SciIE.

Tokenization is associated with many poorly understood shortcomings in language models (LMs), yet remains an important component for long sequence scaling purposes. This work studies how tokenization impacts model performance by analyzing and comparing the stochastic behavior of tokenized models with their byte-level, or token-free, counterparts. We discover that, even when the two models are statistically equivalent, their predictive distributions over the next byte can be substantially different, a phenomenon we term as "tokenization bias''. To fully characterize this phenomenon, we introduce the Byte-Token Representation Lemma, a framework that establishes a mapping between the learned token distribution and its equivalent byte-level distribution. From this result, we develop a next-byte sampling algorithm that eliminates tokenization bias without requiring further training or optimization. In other words, this enables zero-shot conversion of tokenized LMs into statistically equivalent token-free ones. We demonstrate its broad applicability with two use cases: fill-in-the-middle (FIM) tasks and model ensembles. In FIM tasks where input prompts may terminate mid-token, leading to out-of-distribution tokenization, our method mitigates performance degradation and achieves an approximately 18% improvement in FIM coding benchmarks, consistently outperforming the standard token healing fix. For model ensembles where each model employs a distinct vocabulary, our approach enables seamless integration, resulting in improved performance (up to 3.7%) over individual models across various standard baselines in reasoning, knowledge, and coding.

There is a growing interest in the ability of neural networks to execute algorithmic tasks (e.g., arithmetic, summary statistics, and sorting). The goal of this work is to better understand the role of attention in Transformers for algorithmic execution. Its importance for algorithmic execution has been studied theoretically and empirically using parallel computational models. Notably, many parallel algorithms communicate between processors solely using positional information. Inspired by this observation, we investigate how Transformers can execute algorithms using positional attention, where attention weights depend exclusively on positional encodings. We prove that Transformers with positional attention (positional Transformers) maintain the same expressivity of parallel computational models, incurring a logarithmic depth cost relative to the input length. We analyze their in-distribution learnability and explore how parameter norms in positional attention affect sample complexity. Our results show that positional Transformers introduce a learning trade-off: while they exhibit better theoretical dependence on parameter norms, certain tasks may require more layers, which can, in turn, increase sample complexity. Finally, we empirically explore the out-of-distribution performance of positional Transformers and find that they perform well in tasks where their underlying algorithmic solution relies on positional information.

The advent of the Transformer has led to the development of large language models (LLM), which appear to demonstrate human-like capabilities. To assess the generality of this class of models and a variety of other base neural network architectures to multimodal domains, we evaluated and compared their capacity for multimodal generalization. We introduce a multimodal question-answer benchmark to evaluate three specific types of out-of-distribution (OOD) generalization performance: distractor generalization (generalization in the presence of distractors), systematic compositional generalization (generalization to new task permutations), and productive compositional generalization (generalization to more complex tasks structures). We found that across model architectures (e.g., RNNs, Transformers, Perceivers, etc.), models with multiple attention layers, or models that leveraged cross-attention mechanisms between input domains, fared better. Our positive results demonstrate that for multimodal distractor and systematic generalization, either cross-modal attention or models with deeper attention layers are key architectural features required to integrate multimodal inputs. On the other hand, neither of these architectural features led to productive generalization, suggesting fundamental limitations of existing architectures for specific types of multimodal generalization. These results demonstrate the strengths and limitations of specific architectural components underlying modern neural models for multimodal reasoning. Finally, we provide Generic COG (gCOG), a configurable benchmark with several multimodal generalization splits, for future studies to explore.

Recent works have revealed that infinitely-wide feed-forward or recurrent neural networks of any architecture correspond to Gaussian processes referred to as Neural Network Gaussian Processes (NNGPs). While these works have extended the class of neural networks converging to Gaussian processes significantly, however, there has been little focus on broadening the class of stochastic processes that such neural networks converge to. In this work, inspired by the scale mixture of Gaussian random variables, we propose the scale mixture of NNGPs for which we introduce a prior distribution on the scale of the last-layer parameters. We show that simply introducing a scale prior on the last-layer parameters can turn infinitely-wide neural networks of any architecture into a richer class of stochastic processes. With certain scale priors, we obtain heavy-tailed stochastic processes, and in the case of inverse gamma priors, we recover Student's t processes. We further analyze the distributions of the neural networks initialized with our prior setting and trained with gradient descents and obtain similar results as for NNGPs. We present a practical posterior-inference algorithm for the scale mixture of NNGPs and empirically demonstrate its usefulness on regression and classification tasks. In particular, we show that in both tasks, the heavy-tailed stochastic processes obtained from our framework are robust to out-of-distribution data.

Embedding models have been crucial in enabling various downstream tasks such as semantic similarity, information retrieval, and clustering. Recently, there has been a surge of interest in developing universal text embedding models that can generalize across tasks (e.g., MTEB). However, progress in learning universal multimodal embedding models has been relatively slow despite their importance. In this work, we aim to explore the potential for building universal embeddings capable of handling a wide range of downstream tasks. Our contributions are twofold: (1) MMEB (Massive Multimodal Embedding Benchmark), which covers 4 meta-tasks (i.e. classification, visual question answering, multimodal retrieval, and visual grounding) and 36 datasets, including 20 training and 16 evaluation datasets, and (2) VLM2Vec (Vision-Language Model -> Vector), a contrastive training framework that converts any state-of-the-art vision-language model into an embedding model via training on MMEB. Unlike previous models such as CLIP and BLIP, VLM2Vec can process any combination of images and text to generate a fixed-dimensional vector based on task instructions. We build a series of VLM2Vec models on Phi-3.5-V and evaluate them on MMEB's evaluation split. Our results show that \model achieves an absolute average improvement of 10% to 20% over existing multimodal embedding models on both in-distribution and out-of-distribution datasets in MMEB.

This paper addresses the challenge of automatically classifying text according to political leaning and politicalness using transformer models. We compose a comprehensive overview of existing datasets and models for these tasks, finding that current approaches create siloed solutions that perform poorly on out-of-distribution texts. To address this limitation, we compile a diverse dataset by combining 12 datasets for political leaning classification and creating a new dataset for politicalness by extending 18 existing datasets with the appropriate label. Through extensive benchmarking with leave-one-in and leave-one-out methodologies, we evaluate the performance of existing models and train new ones with enhanced generalization capabilities.

Although AI systems have been applied in various fields and achieved impressive performance, their safety and reliability are still a big concern. This is especially important for safety-critical tasks. One shared characteristic of these critical tasks is their risk sensitivity, where small mistakes can cause big consequences and even endanger life. There are several factors that could be guidelines for the successful deployment of AI systems in sensitive tasks: (i) failure detection and out-of-distribution (OOD) detection; (ii) overfitting identification; (iii) uncertainty quantification for predictions; (iv) robustness to data perturbations. These factors are also challenges of current AI systems, which are major blocks for building safe and reliable AI. Specifically, the current AI algorithms are unable to identify common causes for failure detection. Furthermore, additional techniques are required to quantify the quality of predictions. All these contribute to inaccurate uncertainty quantification, which lowers trust in predictions. Hence obtaining accurate model uncertainty quantification and its further improvement are challenging. To address these issues, many techniques have been proposed, such as regularization methods and learning strategies. As vision and language are the most typical data type and have many open source benchmark datasets, this thesis will focus on vision-language data processing for tasks like classification, image captioning, and vision question answering. In this thesis, we aim to build a safeguard by further developing current techniques to ensure the accurate model uncertainty for safety-critical tasks.

Harnessing logical reasoning ability is a comprehensive natural language understanding endeavor. With the release of Generative Pretrained Transformer 4 (GPT-4), highlighted as "advanced" at reasoning tasks, we are eager to learn the GPT-4 performance on various logical reasoning tasks. This report analyses multiple logical reasoning datasets, with popular benchmarks like LogiQA and ReClor, and newly-released datasets like AR-LSAT. We test the multi-choice reading comprehension and natural language inference tasks with benchmarks requiring logical reasoning. We further construct a logical reasoning out-of-distribution dataset to investigate the robustness of ChatGPT and GPT-4. We also make a performance comparison between ChatGPT and GPT-4. Experiment results show that ChatGPT performs significantly better than the RoBERTa fine-tuning method on most logical reasoning benchmarks. With early access to the GPT-4 API we are able to conduct intense experiments on the GPT-4 model. The results show GPT-4 yields even higher performance on most logical reasoning datasets. Among benchmarks, ChatGPT and GPT-4 do relatively well on well-known datasets like LogiQA and ReClor. However, the performance drops significantly when handling newly released and out-of-distribution datasets. Logical reasoning remains challenging for ChatGPT and GPT-4, especially on out-of-distribution and natural language inference datasets. We release the prompt-style logical reasoning datasets as a benchmark suite and name it LogiEval.

Chain-of-thought (CoT) reasoning has been widely applied in the mathematical reasoning of Large Language Models (LLMs). Recently, the introduction of derivative process supervision on CoT trajectories has sparked discussions on enhancing scaling capabilities during test time, thereby boosting the potential of these models. However, in multimodal mathematical reasoning, the scarcity of high-quality CoT training data has hindered existing models from achieving high-precision CoT reasoning and has limited the realization of reasoning potential during test time. In this work, we propose a three-module synthesis strategy that integrates CoT distillation, trajectory-format rewriting, and format unification. It results in a high-quality CoT reasoning instruction fine-tuning dataset in multimodal mathematics, MMathCoT-1M. We comprehensively validate the state-of-the-art (SOTA) performance of the trained URSA-7B model on multiple multimodal mathematical benchmarks. For test-time scaling, we introduce a data synthesis strategy that automatically generates process annotation datasets, known as DualMath-1.1M, focusing on both interpretation and logic. By further training URSA-7B on DualMath-1.1M, we transition from CoT reasoning capabilities to robust supervision abilities. The trained URSA-RM-7B acts as a verifier, effectively enhancing the performance of URSA-7B at test time. URSA-RM-7B also demonstrates excellent out-of-distribution (OOD) verifying capabilities, showcasing its generalization. Model weights, training data and code will be open-sourced.

Vision-Language Models (VLMs) such as CLIP are trained on large amounts of image-text pairs, resulting in remarkable generalization across several data distributions. The prohibitively expensive training and data collection/curation costs of these models make them valuable Intellectual Property (IP) for organizations. This motivates a vendor-client paradigm, where a vendor trains a large-scale VLM and grants only input-output access to clients on a pay-per-query basis in a black-box setting. The client aims to minimize inference cost by distilling the VLM to a student model using the limited available task-specific data, and further deploying this student model in the downstream application. While naive distillation largely improves the In-Domain (ID) accuracy of the student, it fails to transfer the superior out-of-distribution (OOD) generalization of the VLM teacher using the limited available labeled images. To mitigate this, we propose Vision-Language to Vision-Align, Distill, Predict (VL2V-ADiP), which first aligns the vision and language modalities of the teacher model with the vision modality of a pre-trained student model, and further distills the aligned VLM embeddings to the student. This maximally retains the pre-trained features of the student, while also incorporating the rich representations of the VLM image encoder and the superior generalization of the text embeddings. The proposed approach achieves state-of-the-art results on the standard Domain Generalization benchmarks in a black-box teacher setting, and also when weights of the VLM are accessible.

Regression Mean (RegMean), an approach that formulates model merging as a linear regression problem, aims to find the optimal weights for each linear layer in the merge model by minimizing the discrepancy in predictions between the merge and candidate models. RegMean provides a precise closed-form solution for the merging problem; therefore, it offers explainability and computational efficiency. However, RegMean merges each linear layer independently, overlooking how the features and information in the earlier layers propagate through the layers and influence the final prediction in the merge model. In this paper, we introduce RegMean++, a simple yet effective alternative to RegMean, that explicitly incorporates both intra- and cross-layer dependencies between merge models' layers into RegMean's objective. By accounting for these dependencies, RegMean++ better captures the behaviors of the merge model. Extensive experiments demonstrate that RegMean++ consistently outperforms RegMean across diverse settings, including in-domain (ID) and out-of-domain (OOD) generalization, sequential merging, large-scale tasks, and robustness under several types of distribution shifts. Furthermore, RegMean++ achieves competitive or state-of-the-art performance compared to various recent advanced model merging methods. Our code is available at https://github.com/nthehai01/RegMean-plusplus.

The conventional recipe for maximizing model accuracy is to (1) train multiple models with various hyperparameters and (2) pick the individual model which performs best on a held-out validation set, discarding the remainder. In this paper, we revisit the second step of this procedure in the context of fine-tuning large pre-trained models, where fine-tuned models often appear to lie in a single low error basin. We show that averaging the weights of multiple models fine-tuned with different hyperparameter configurations often improves accuracy and robustness. Unlike a conventional ensemble, we may average many models without incurring any additional inference or memory costs -- we call the results "model soups." When fine-tuning large pre-trained models such as CLIP, ALIGN, and a ViT-G pre-trained on JFT, our soup recipe provides significant improvements over the best model in a hyperparameter sweep on ImageNet. The resulting ViT-G model, which attains 90.94% top-1 accuracy on ImageNet, achieved a new state of the art. Furthermore, we show that the model soup approach extends to multiple image classification and natural language processing tasks, improves out-of-distribution performance, and improves zero-shot performance on new downstream tasks. Finally, we analytically relate the performance similarity of weight-averaging and logit-ensembling to flatness of the loss and confidence of the predictions, and validate this relation empirically. Code is available at https://github.com/mlfoundations/model-soups.

Instruction tuning (IT) achieves impressive zero-shot generalization results by training large language models (LLMs) on a massive amount of diverse tasks with instructions. However, how to select new tasks to improve the performance and generalizability of IT models remains an open question. Training on all existing tasks is impractical due to prohibiting computation requirements, and randomly selecting tasks can lead to suboptimal performance. In this work, we propose active instruction tuning based on prompt uncertainty, a novel framework to identify informative tasks, and then actively tune the models on the selected tasks. We represent the informativeness of new tasks with the disagreement of the current model outputs over perturbed prompts. Our experiments on NIV2 and Self-Instruct datasets demonstrate that our method consistently outperforms other baseline strategies for task selection, achieving better out-of-distribution generalization with fewer training tasks. Additionally, we introduce a task map that categorizes and diagnoses tasks based on prompt uncertainty and prediction probability. We discover that training on ambiguous (prompt-uncertain) tasks improves generalization while training on difficult (prompt-certain and low-probability) tasks offers no benefit, underscoring the importance of task selection for instruction tuning.