Daily Papers

A central aspect of machine learning research is experimentation, the process of designing and running experiments, analyzing the results, and iterating towards some positive outcome (e.g., improving accuracy). Could agents driven by powerful language models perform machine learning experimentation effectively? To answer this question, we introduce MLAgentBench, a suite of 13 tasks ranging from improving model performance on CIFAR-10 to recent research problems like BabyLM. For each task, an agent can perform actions like reading/writing files, executing code, and inspecting outputs. We then construct an agent that can perform ML experimentation based on ReAct framework. We benchmark agents based on Claude v1.0, Claude v2.1, Claude v3 Opus, GPT-4, GPT-4-turbo, Gemini-Pro, and Mixtral and find that a Claude v3 Opus agent is the best in terms of success rate. It can build compelling ML models over many tasks in MLAgentBench with 37.5% average success rate. Our agents also display highly interpretable plans and actions. However, the success rates vary considerably; they span from 100% on well-established older datasets to as low as 0% on recent Kaggle challenges created potentially after the underlying LM was trained. Finally, we identify several key challenges for LM-based agents such as long-term planning and reducing hallucination. Our code is released at https://github.com/snap-stanford/MLAgentBench.

In this paper cum technical report, we present PHUDGE A fine tuned Phi3 model that achieved SOTA results in 4 tasks as Feedback Test, Feedback OOD, MT Human, Preference Test surpassing each and every existing model in latency and throughput. It shows very strong correlation not only with GPT4 but with Human annotators too in unseen data as well as in both absolute and relative grading tasks. We have not only addressed the usage of small LMs for cost effective production grade systems but have also shown that Causal modelling is not only slow in nature but sometimes it can hinder models learning capabilities and should be replaced by simpler tasks whenever we can to make the overall system faster and better. We show that by following systematic ML experimentation, thoughtful data augmentation and re purposing the problem itself, we can even beat 10x bigger models even with lesser training data. To the best of our knowledge, we are re the first one to experiment and showcase the usage of generalised version of Earth Movers Distance AKA Wasserstein distance by using Minkowski Distance with a penalty to control loss smoothing and can be used as a loss function instead of Cross Entropy to get stable training and better results for grading tasks.

Organizations rely on machine learning engineers (MLEs) to operationalize ML, i.e., deploy and maintain ML pipelines in production. The process of operationalizing ML, or MLOps, consists of a continual loop of (i) data collection and labeling, (ii) experimentation to improve ML performance, (iii) evaluation throughout a multi-staged deployment process, and (iv) monitoring of performance drops in production. When considered together, these responsibilities seem staggering -- how does anyone do MLOps, what are the unaddressed challenges, and what are the implications for tool builders? We conducted semi-structured ethnographic interviews with 18 MLEs working across many applications, including chatbots, autonomous vehicles, and finance. Our interviews expose three variables that govern success for a production ML deployment: Velocity, Validation, and Versioning. We summarize common practices for successful ML experimentation, deployment, and sustaining production performance. Finally, we discuss interviewees' pain points and anti-patterns, with implications for tool design.

Understanding the performance of machine learning (ML) models across diverse data distributions is critically important for reliable applications. Despite recent empirical studies positing a near-perfect linear correlation between in-distribution (ID) and out-of-distribution (OOD) accuracies, we empirically demonstrate that this correlation is more nuanced under subpopulation shifts. Through rigorous experimentation and analysis across a variety of datasets, models, and training epochs, we demonstrate that OOD performance often has a nonlinear correlation with ID performance in subpopulation shifts. Our findings, which contrast previous studies that have posited a linear correlation in model performance during distribution shifts, reveal a "moon shape" correlation (parabolic uptrend curve) between the test performance on the majority subpopulation and the minority subpopulation. This non-trivial nonlinear correlation holds across model architectures, hyperparameters, training durations, and the imbalance between subpopulations. Furthermore, we found that the nonlinearity of this "moon shape" is causally influenced by the degree of spurious correlations in the training data. Our controlled experiments show that stronger spurious correlation in the training data creates more nonlinear performance correlation. We provide complementary experimental and theoretical analyses for this phenomenon, and discuss its implications for ML reliability and fairness. Our work highlights the importance of understanding the nonlinear effects of model improvement on performance in different subpopulations, and has the potential to inform the development of more equitable and responsible machine learning models.

Modern large-scale ranking systems operate within a sophisticated landscape of competing objectives, operational constraints, and evolving product requirements. Progress in this domain is increasingly bottlenecked by the engineering context constraint: the arduous process of translating ambiguous product intent into reasonable, executable, verifiable hypotheses, rather than by modeling techniques alone. We present GEARS (Generative Engine for Agentic Ranking Systems), a framework that reframes ranking optimization as an autonomous discovery process within a programmable experimentation environment. Rather than treating optimization as static model selection, GEARS leverages Specialized Agent Skills to encapsulate ranking expert knowledge into reusable reasoning capabilities, enabling operators to steer systems via high-level intent vibe personalization. Furthermore, to ensure production reliability, the framework incorporates validation hooks to enforce statistical robustness and filter out brittle policies that overfit short-term signals. Experimental validation across diverse product surfaces demonstrates that GEARS consistently identifies superior, near-Pareto-efficient policies by synergizing algorithmic signals with deep ranking context while maintaining rigorous deployment stability.

Autonomous AI research has advanced rapidly, but long-horizon ML research engineering remains difficult: agents must sustain coherent progress across task comprehension, environment setup, implementation, experimentation, and debugging over hours or days. We introduce AiScientist, a system for autonomous long-horizon engineering for ML research built on a simple principle: strong long-horizon performance requires both structured orchestration and durable state continuity. To this end, AiScientist combines hierarchical orchestration with a permission-scoped File-as-Bus workspace: a top-level Orchestrator maintains stage-level control through concise summaries and a workspace map, while specialized agents repeatedly re-ground on durable artifacts such as analyses, plans, code, and experimental evidence rather than relying primarily on conversational handoffs, yielding thin control over thick state. Across two complementary benchmarks, AiScientist improves PaperBench score by 10.54 points on average over the best matched baseline and achieves 81.82 Any Medal% on MLE-Bench Lite. Ablation studies further show that File-as-Bus protocol is a key driver of performance, reducing PaperBench by 6.41 points and MLE-Bench Lite by 31.82 points when removed. These results suggest that long-horizon ML research engineering is a systems problem of coordinating specialized work over durable project state, rather than a purely local reasoning problem.

High throughput experimentation tools, machine learning (ML) methods, and open material databases are radically changing the way new materials are discovered. From the experimentally driven approach in the past, we are moving quickly towards the artificial intelligence (AI) driven approach, realizing the 'inverse design' capabilities that allow the discovery of new materials given the desired properties. This review aims to discuss different principles of AI-driven generative models that are applicable for materials discovery, including different materials representations available for this purpose. We will also highlight specific applications of generative models in designing new catalysts, semiconductors, polymers, or crystals while addressing challenges such as data scarcity, computational cost, interpretability, synthesizability, and dataset biases. Emerging approaches to overcome limitations and integrate AI with experimental workflows will be discussed, including multimodal models, physics informed architectures, and closed-loop discovery systems. This review aims to provide insights for researchers aiming to harness AI's transformative potential in accelerating materials discovery for sustainability, healthcare, and energy innovation.

Screwdriving is one of the most popular industrial processes. As such, it is increasingly common to automate that procedure by using various robots. Even though the automation increases the efficiency of the screwdriving process, if the process is not monitored correctly, faults may occur during operation, which can impact the effectiveness and quality of assembly. Machine Learning (ML) has the potential to detect those undesirable events and limit their impact. In order to do so, first a dataset that fully describes the operation of an industrial robot performing automated screwdriving must be available. This report describes a dataset created using a UR3e series robot and OnRobot Screwdriver. We create different scenarios and introduce 4 types of anomalies to the process while all available robot and screwdriver sensors are continuously recorded. The resulting data contains 2042 samples of normal and anomalous robot operation. Brief ML benchmarks using this data are also provided, showcasing the data's suitability and potential for further analysis and experimentation.

The recent widespread adoption of Large Language Models (LLMs) and machine learning in general has sparked research interest in exploring the possibilities of deploying these models on smaller devices such as laptops and mobile phones. This creates a need for frameworks and approaches that are capable of taking advantage of on-device hardware. The MLX framework was created to address this need. It is a framework optimized for machine learning (ML) computations on Apple silicon devices, facilitating easier research, experimentation, and prototyping. This paper presents a performance evaluation of MLX, focusing on inference latency of transformer models. We compare the performance of different transformer architecture implementations in MLX with their Pytorch counterparts. For this research we create a framework called MLX-transformers which includes different transformer implementations in MLX and downloads the model checkpoints in pytorch and converts it to the MLX format. By leveraging the advanced architecture and capabilities of Apple Silicon, MLX-Transformers enables seamless execution of transformer models directly sourced from Hugging Face, eliminating the need for checkpoint conversion often required when porting models between frameworks. Our study benchmarks different transformer models on two Apple Silicon macbook devices against an NVIDIA CUDA GPU. Specifically, we compare the inference latency performance of models with the same parameter sizes and checkpoints. We evaluate the performance of BERT, RoBERTa, and XLM-RoBERTa models, with the intention of extending future work to include models of different modalities, thus providing a more comprehensive assessment of MLX's capabilities. The results highlight MLX's potential in enabling efficient and more accessible on-device ML applications within Apple's ecosystem.

YAMLE: Yet Another Machine Learning Environment is an open-source framework that facilitates rapid prototyping and experimentation with machine learning (ML) models and methods. The key motivation is to reduce repetitive work when implementing new approaches and improve reproducibility in ML research. YAMLE includes a command-line interface and integrations with popular and well-maintained PyTorch-based libraries to streamline training, hyperparameter optimisation, and logging. The ambition for YAMLE is to grow into a shared ecosystem where researchers and practitioners can quickly build on and compare existing implementations. Find it at: https://github.com/martinferianc/yamle.

Recent advancements in AI agents have demonstrated their growing potential to drive and support scientific discovery. In this work, we introduce MLR-Bench, a comprehensive benchmark for evaluating AI agents on open-ended machine learning research. MLR-Bench includes three key components: (1) 201 research tasks sourced from NeurIPS, ICLR, and ICML workshops covering diverse ML topics; (2) MLR-Judge, an automated evaluation framework combining LLM-based reviewers with carefully designed review rubrics to assess research quality; and (3) MLR-Agent, a modular agent scaffold capable of completing research tasks through four stages: idea generation, proposal formulation, experimentation, and paper writing. Our framework supports both stepwise assessment across these distinct research stages, and end-to-end evaluation of the final research paper. We then use MLR-Bench to evaluate six frontier LLMs and an advanced coding agent, finding that while LLMs are effective at generating coherent ideas and well-structured papers, current coding agents frequently (e.g., in 80% of the cases) produce fabricated or invalidated experimental results--posing a major barrier to scientific reliability. We validate MLR-Judge through human evaluation, showing high agreement with expert reviewers, supporting its potential as a scalable tool for research evaluation. We open-source MLR-Bench to help the community benchmark, diagnose, and improve AI research agents toward trustworthy and transparent scientific discovery.

Machine learning research, crucial for technological advancements and innovation, often faces significant challenges due to its inherent complexity, slow pace of experimentation, and the necessity for specialized expertise. Motivated by this, we present a new systematic framework, autonomous Machine Learning Research with large language models (MLR-Copilot), designed to enhance machine learning research productivity through the automatic generation and implementation of research ideas using Large Language Model (LLM) agents. The framework consists of three phases: research idea generation, experiment implementation, and implementation execution. First, existing research papers are used to generate hypotheses and experimental plans vis IdeaAgent powered by LLMs. Next, the implementation generation phase translates these plans into executables with ExperimentAgent. This phase leverages retrieved prototype code and optionally retrieves candidate models and data. Finally, the execution phase, also managed by ExperimentAgent, involves running experiments with mechanisms for human feedback and iterative debugging to enhance the likelihood of achieving executable research outcomes. We evaluate our framework on five machine learning research tasks and the experimental results show the framework's potential to facilitate the research progress and innovations.

Generation capabilities and language coverage of multilingual large language models (mLLMs) are advancing rapidly. However, evaluation practices for generative abilities of mLLMs are still lacking comprehensiveness, scientific rigor, and consistent adoption across research labs, which undermines their potential to meaningfully guide mLLM development. We draw parallels with machine translation (MT) evaluation, a field that faced similar challenges and has, over decades, developed transparent reporting standards and reliable evaluations for multilingual generative models. Through targeted experiments across key stages of the generative evaluation pipeline, we demonstrate how best practices from MT evaluation can deepen the understanding of quality differences between models. Additionally, we identify essential components for robust meta-evaluation of mLLMs, ensuring the evaluation methods themselves are rigorously assessed. We distill these insights into a checklist of actionable recommendations for mLLM research and development.

Large language models (LLMs) are expanding from assisting scientific research and engineering to autonomously developing and improving AI systems, advancing AI for AI (AI4AI) as a pathway toward recursive self-improvement (RSI). Workflow-driven machine learning engineering (MLE) systems provide a practical path toward this pursuit through complex orchestration that manages long-horizon experimentation, while recent MLE systems adopt model-directed interaction, allowing models to autonomously organize experiments and adapt optimization strategies based on execution feedback. However, feedback from each experiment reflects several preceding decisions, and a long MLE run contains many such costly experiments. Training must therefore select useful supervision from long interaction trajectories and learn from intermediate outcomes. We propose a post-training method for autonomous long-horizon MLE optimization and apply it to train MLExpert, a 35B Mixture-of-Experts agentic model. We design the Kaggle-MLE Factory to construct executable tasks and an interaction harness for model-directed experimentation. Hierarchical agentic SFT transfers general tool-use and coding capabilities to MLE through outcome-guided supervision. Windowed Interaction RL (WIRL) treats the multi-turn decisions between successive experiment results as an execution window and assigns it a shared outcome-based reward. Asynchronous collection and policy correction support policy updates before the trajectory ends. On MLE-Bench Lite, MLExpert improves the average medal rate of the base model from 37.9% to 72.7%, achieving performance comparable to larger frontier models such as Kimi-K3 and GLM-5.3. Further experiments show that MLExpert improves performance on NatureBench Lite, agent scaffold optimization, and algorithm optimization, suggesting that the learned optimization capability generalizes to other tasks.

We introduce Meta MLGym and MLGym-Bench, a new framework and benchmark for evaluating and developing LLM agents on AI research tasks. This is the first Gym environment for machine learning (ML) tasks, enabling research on reinforcement learning (RL) algorithms for training such agents. MLGym-bench consists of 13 diverse and open-ended AI research tasks from diverse domains such as computer vision, natural language processing, reinforcement learning, and game theory. Solving these tasks requires real-world AI research skills such as generating new ideas and hypotheses, creating and processing data, implementing ML methods, training models, running experiments, analyzing the results, and iterating through this process to improve on a given task. We evaluate a number of frontier large language models (LLMs) on our benchmarks such as Claude-3.5-Sonnet, Llama-3.1 405B, GPT-4o, o1-preview, and Gemini-1.5 Pro. Our MLGym framework makes it easy to add new tasks, integrate and evaluate models or agents, generate synthetic data at scale, as well as develop new learning algorithms for training agents on AI research tasks. We find that current frontier models can improve on the given baselines, usually by finding better hyperparameters, but do not generate novel hypotheses, algorithms, architectures, or substantial improvements. We open-source our framework and benchmark to facilitate future research in advancing the AI research capabilities of LLM agents.

Despite the great advance of Multimodal Large Language Models (MLLMs) in both instruction dataset building and benchmarking, the independence of training and evaluation makes current MLLMs hard to further improve their capability under the guidance of evaluation results with a relatively low human cost. In this paper, we propose MLLM-DataEngine, a novel closed-loop system that bridges data generation, model training, and evaluation. Within each loop iteration, the MLLM-DataEngine first analyze the weakness of the model based on the evaluation results, then generate a proper incremental dataset for the next training iteration and enhance the model capability iteratively. Compared with previous data collection methods which are separate from the benchmarking, the data generated by MLLM-DataEngine shows better targeting, quality, and correctness. For targeting, we propose an Adaptive Bad-case Sampling module, which adjusts the ratio of different types of data within each incremental dataset based on the benchmarking results. For quality, we resort to GPT-4 to generate high-quality data with each given data type. For correctness, prompt design is critical for the data generation results. Rather than previous hand-crafted prompt, we propose an Interactive Prompt Optimization strategy, which optimizes the prompt with the multi-round interaction between human and GPT, and improve the correctness of generated data greatly. Through extensive experiments, we find our MLLM-DataEngine could boost the MLLM capability in a targeted and automatic manner, with only a few human participation. We hope it could be a general solution for the following MLLMs building. The MLLM-DataEngine has been open-sourced and is now available at https://github.com/opendatalab/MLLM-DataEngine.

Agents based on large language models (LLMs) for machine learning engineering (MLE) can automatically implement ML models via code generation. However, existing approaches to build such agents often rely heavily on inherent LLM knowledge and employ coarse exploration strategies that modify the entire code structure at once. This limits their ability to select effective task-specific models and perform deep exploration within specific components, such as experimenting extensively with feature engineering options. To overcome these, we propose MLE-STAR, a novel approach to build MLE agents. MLE-STAR first leverages external knowledge by using a search engine to retrieve effective models from the web, forming an initial solution, then iteratively refines it by exploring various strategies targeting specific ML components. This exploration is guided by ablation studies analyzing the impact of individual code blocks. Furthermore, we introduce a novel ensembling method using an effective strategy suggested by MLE-STAR. Our experimental results show that MLE-STAR achieves medals in 64% of the Kaggle competitions on the MLE-bench Lite, significantly outperforming the best alternative.

Multimodal Large Language Model (MLLM) relies on the powerful LLM to perform multimodal tasks, showing amazing emergent abilities in recent studies, such as writing poems based on an image. However, it is difficult for these case studies to fully reflect the performance of MLLM, lacking a comprehensive evaluation. In this paper, we fill in this blank, presenting the first MLLM Evaluation benchmark MME. It measures both perception and cognition abilities on a total of 14 subtasks. In order to avoid data leakage that may arise from direct use of public datasets for evaluation, the annotations of instruction-answer pairs are all manually designed. The concise instruction design allows us to fairly compare MLLMs, instead of struggling in prompt engineering. Besides, with such an instruction, we can also easily carry out quantitative statistics. A total of 12 advanced MLLMs are comprehensively evaluated on our MME, which not only suggests that existing MLLMs still have a large room for improvement, but also reveals the potential directions for the subsequent model optimization.

Recently, multimodal large language models (MLLMs) have received much attention for their impressive capabilities. The evaluation of MLLMs is becoming critical to analyzing attributes of MLLMs and providing valuable insights. However, current benchmarks overlook the problem of prompt sensitivity - minor prompt variations may lead to significant performance fluctuations. Thus, inappropriate prompts may obscure the models' capabilities, underestimating the models' performance. Moreover, different models have different preferences for different prompts, and thus, using the same prompt for all models will cause evaluation bias. This paper analyzes this deficiency in existing benchmarks and further introduces a new evaluation framework named TP-Eval, which introduces a prompt customization method to reduce evaluation biases and tap models' potential. TP-Eval will rewrite the original prompts to different customized prompts for different models. In particular, we propose some well-designed modules for prompt customization tailored to the scenario of MLLM evaluation. Extensive experiments demonstrate the effectiveness of our approach to uncovering models' capabilities, and TP-Eval should benefit the community in developing more comprehensive and convincing MLLM evaluation benchmarks.

Research is facing a reproducibility crisis, in which the results and findings of many studies are difficult or even impossible to reproduce. This is also the case in machine learning (ML) and artificial intelligence (AI) research. Often, this is the case due to unpublished data and/or source-code, and due to sensitivity to ML training conditions. Although different solutions to address this issue are discussed in the research community such as using ML platforms, the level of reproducibility in ML-driven research is not increasing substantially. Therefore, in this mini survey, we review the literature on reproducibility in ML-driven research with three main aims: (i) reflect on the current situation of ML reproducibility in various research fields, (ii) identify reproducibility issues and barriers that exist in these research fields applying ML, and (iii) identify potential drivers such as tools, practices, and interventions that support ML reproducibility. With this, we hope to contribute to decisions on the viability of different solutions for supporting ML reproducibility.

Multimodal Large Language Models (MLLMs) excel in general domains but struggle with complex, real-world science. We posit that polymer science, an interdisciplinary field spanning chemistry, physics, biology, and engineering, is an ideal high-stakes testbed due to its diverse multimodal data. Yet, existing benchmarks related to polymer science largely overlook real-world workflows, limiting their practical utility and failing to systematically evaluate MLLMs across the full, practice-grounded lifecycle of experimentation. We introduce PolyReal, a novel multimodal benchmark grounded in real-world scientific practices to evaluate MLLMs on the full lifecycle of polymer experimentation. It covers five critical capabilities: (1) foundational knowledge application; (2) lab safety analysis; (3) experiment mechanism reasoning; (4) raw data extraction; and (5) performance & application exploration. Our evaluation of leading MLLMs on PolyReal reveals a capability imbalance. While models perform well on knowledge-intensive reasoning (e.g., Experiment Mechanism Reasoning), they drop sharply on practice-based tasks (e.g., Lab Safety Analysis and Raw Data Extraction). This exposes a severe gap between abstract scientific knowledge and its practical, context-dependent application, showing that these real-world tasks remain challenging for MLLMs. Thus, PolyReal helps address this evaluation gap and provides a practical benchmark for assessing AI systems in real-world scientific workflows.

Multimodal large language models (MLLMs) have broadened the scope of AI applications. Existing automatic evaluation methodologies for MLLMs are mainly limited in evaluating queries without considering user experiences, inadequately addressing the nuances of creative and associative multimodal tasks. However, the open-ended and subjective nature of such tasks poses a significant challenge to the evaluation methodology, where it is difficult to define the ground-truth answers for them. To this end, in our paper, we propose a new evaluation paradigm for MLLMs, which is evaluating MLLMs with per-sample criteria using potent MLLM as the judge. To validate the feasibility and effectiveness of this paradigm, we design a benchmark, dubbed MLLM-Bench, by curating the evaluation samples across six comprehensive cognitive levels. We benchmark 21 popular MLLMs in a pairwise-comparison fashion, showing diverse performance across models. Moreover, the validity of our benchmark manifests itself in reaching 88.02% agreement with human evaluation. We contend that the proposed paradigm explores the potential of MLLMs as effective evaluation tools with the help of per-sample criteria. See online leaderboard at https://mllm-bench.llmzoo.com.

Existing evaluation of large language model (LLM) agents on scientific discovery lacks objective baselines and metrics to assess the viability of their proposed methods. To address this issue, we introduce MLRC-Bench, a benchmark designed to quantify how effectively language agents can tackle challenging Machine Learning (ML) Research Competitions. Our benchmark highlights open research problems that demand novel methodologies, in contrast to recent benchmarks such as OpenAI's MLE-Bench (Chan et al., 2024) and METR's RE-Bench (Wijk et al., 2024), which focus on well-established research tasks that are largely solvable through sufficient engineering effort. Unlike prior work, e.g., AI Scientist (Lu et al., 2024b), which evaluates the end-to-end agentic pipeline by using LLM-as-a-judge, MLRC-Bench measures the key steps of proposing and implementing novel research methods and evaluates them with newly proposed rigorous protocol and objective metrics. Our curated suite of 7 competition tasks reveals significant challenges for LLM agents. Even the best-performing tested agent (gemini-exp-1206 under MLAB (Huang et al., 2024a)) closes only 9.3% of the gap between baseline and top human participant scores. Furthermore, our analysis reveals a misalignment between the LLM-judged innovation and their actual performance on cutting-edge ML research problems. MLRC-Bench is a dynamic benchmark, which is designed to continually grow with new ML competitions to encourage rigorous and objective evaluations of AI's research capabilities.

Large language models (LLMs) have demonstrated potential in assisting scientific research, yet their ability to discover high-quality research hypotheses remains unexamined due to the lack of a dedicated benchmark. To address this gap, we introduce the first large-scale benchmark for evaluating LLMs with a near-sufficient set of sub-tasks of scientific discovery: inspiration retrieval, hypothesis composition, and hypothesis ranking. We develop an automated framework that extracts critical components - research questions, background surveys, inspirations, and hypotheses - from scientific papers across 12 disciplines, with expert validation confirming its accuracy. To prevent data contamination, we focus exclusively on papers published in 2024, ensuring minimal overlap with LLM pretraining data. Our evaluation reveals that LLMs perform well in retrieving inspirations, an out-of-distribution task, suggesting their ability to surface novel knowledge associations. This positions LLMs as "research hypothesis mines", capable of facilitating automated scientific discovery by generating innovative hypotheses at scale with minimal human intervention.

As a prominent direction of Artificial General Intelligence (AGI), Multimodal Large Language Models (MLLMs) have garnered increased attention from both industry and academia. Building upon pre-trained LLMs, this family of models further develops multimodal perception and reasoning capabilities that are impressive, such as writing code given a flow chart or creating stories based on an image. In the development process, evaluation is critical since it provides intuitive feedback and guidance on improving models. Distinct from the traditional train-eval-test paradigm that only favors a single task like image classification, the versatility of MLLMs has spurred the rise of various new benchmarks and evaluation methods. In this paper, we aim to present a comprehensive survey of MLLM evaluation, discussing four key aspects: 1) the summarised benchmarks types divided by the evaluation capabilities, including foundation capabilities, model self-analysis, and extented applications; 2) the typical process of benchmark counstruction, consisting of data collection, annotation, and precautions; 3) the systematic evaluation manner composed of judge, metric, and toolkit; 4) the outlook for the next benchmark. This work aims to offer researchers an easy grasp of how to effectively evaluate MLLMs according to different needs and to inspire better evaluation methods, thereby driving the progress of MLLM research.

Recent years have witnessed the rapid development of general multimodal large language models (MLLMs). However, adapting general MLLMs to specific domains, such as scientific fields and industrial applications, remains less explored. This paper systematically investigates domain adaptation of MLLMs through post-training, focusing on data synthesis, training pipelines, and task evaluation. (1) Data Synthesis: Using open-source models, we develop a visual instruction synthesizer that effectively generates diverse visual instruction tasks from domain-specific image-caption pairs. Our synthetic tasks surpass those generated by manual rules, GPT-4, and GPT-4V in enhancing the domain-specific performance of MLLMs. (2) Training Pipeline: While the two-stage training--initially on image-caption pairs followed by visual instruction tasks--is commonly adopted for developing general MLLMs, we apply a single-stage training pipeline to enhance task diversity for domain-specific post-training. (3) Task Evaluation: We conduct experiments in two domains, biomedicine and food, by post-training MLLMs of different sources and scales (e.g., Qwen2-VL-2B, LLaVA-v1.6-8B, Llama-3.2-11B), and then evaluating MLLM performance on various domain-specific tasks. To support further research in MLLM domain adaptation, we will open-source our implementations.

Recent advancements in large language models (LLMs) have sparked optimism about their potential to accelerate scientific discovery, with a growing number of works proposing research agents that autonomously generate and validate new ideas. Despite this, no evaluations have shown that LLM systems can take the very first step of producing novel, expert-level ideas, let alone perform the entire research process. We address this by establishing an experimental design that evaluates research idea generation while controlling for confounders and performs the first head-to-head comparison between expert NLP researchers and an LLM ideation agent. By recruiting over 100 NLP researchers to write novel ideas and blind reviews of both LLM and human ideas, we obtain the first statistically significant conclusion on current LLM capabilities for research ideation: we find LLM-generated ideas are judged as more novel (p < 0.05) than human expert ideas while being judged slightly weaker on feasibility. Studying our agent baselines closely, we identify open problems in building and evaluating research agents, including failures of LLM self-evaluation and their lack of diversity in generation. Finally, we acknowledge that human judgements of novelty can be difficult, even by experts, and propose an end-to-end study design which recruits researchers to execute these ideas into full projects, enabling us to study whether these novelty and feasibility judgements result in meaningful differences in research outcome.

Large language models (LLMs) have sparked growing interest in automatic machine learning research agents. Among them, agents capable of autonomously proposing ideas and conducting machine learning experiments are particularly promising, as they maximize research automation and accelerate scientific progress by iteratively refining ideas based on experimental results. However, comprehensively evaluating such agents remains challenging. Existing benchmarks tend to overemphasize engineering aspects while neglecting academic rigor, creating barriers that obscure a clear assessment of an agent's scientific capabilities in machine learning research. They also suffer from limited task diversity, an overemphasis on application-oriented tasks over fundamental research problems, and limited scalability to realistic research settings. To address these limitations, we introduce FML-bench, a benchmark designed to evaluate automatic machine learning research agents on 8 diverse and fundamental machine learning research problems. It reduces coding burden, emphasizes fundamental problems rather than specific use cases, offers high task diversity, and is extensible to real-world machine learning GitHub repositories. Furthermore, we present a unified evaluation framework with five complementary metrics, designed to comprehensively assess agent performance on our benchmark. We evaluate state-of-the-art automatic research agents on FML-bench, and find that agents employing broad research exploration strategies outperform those focusing on narrow but deep exploration. These findings suggest that emphasizing the breadth of exploration may lead to more effective research outcomes than focusing solely on incremental refinement. Our benchmark is available at https://github.com/qrzou/FML-bench.

We find that, simply via a sampling-and-voting method, the performance of large language models (LLMs) scales with the number of agents instantiated. Also, this method is orthogonal to existing complicated methods to further enhance LLMs, while the degree of enhancement is correlated to the task difficulty. We conduct comprehensive experiments on a wide range of LLM benchmarks to verify the presence of our finding, and to study the properties that can facilitate its occurrence. Our code is publicly available at: https://anonymous.4open.science/r/more_agent_is_all_you_need.

Recent work has demonstrated that controlled pretraining experiments are a powerful tool for understanding learning, reasoning, and memorization in large language models (LLMs). However, the computational cost of pretraining presents a significant constraint. To overcome this constraint, we propose to conduct multiple pretraining experiments simultaneously during a single training run. We demonstrate the feasibility of this approach by conducting ten experiments during the training of a 1.5B parameter model on 210B tokens. Although we only train a single model, we can replicate the results from multiple previous works on data contamination, poisoning, and memorization. We also conduct novel investigations into knowledge acquisition, mathematical reasoning, and watermarking. For example, we dynamically update the training data until the model acquires a particular piece of knowledge. Remarkably, the influence of the ten experiments on the model's training dynamics and overall performance is minimal. However, interactions between different experiments may act as a potential confounder in our approach. We propose to test for interactions with continual pretraining experiments, finding them to be negligible in our setup. Overall, our findings suggest that performing multiple pretraining experiments in a single training run can enable rigorous scientific experimentation with large models on a compute budget.

The rapid growth of biomedical knowledge has outpaced our ability to efficiently extract insights and generate novel hypotheses. Large language models (LLMs) have emerged as a promising tool to revolutionize knowledge interaction and potentially accelerate biomedical discovery. In this paper, we present a comprehensive evaluation of LLMs as biomedical hypothesis generators. We construct a dataset of background-hypothesis pairs from biomedical literature, carefully partitioned into training, seen, and unseen test sets based on publication date to mitigate data contamination. Using this dataset, we assess the hypothesis generation capabilities of top-tier instructed models in zero-shot, few-shot, and fine-tuning settings. To enhance the exploration of uncertainty, a crucial aspect of scientific discovery, we incorporate tool use and multi-agent interactions in our evaluation framework. Furthermore, we propose four novel metrics grounded in extensive literature review to evaluate the quality of generated hypotheses, considering both LLM-based and human assessments. Our experiments yield two key findings: 1) LLMs can generate novel and validated hypotheses, even when tested on literature unseen during training, and 2) Increasing uncertainty through multi-agent interactions and tool use can facilitate diverse candidate generation and improve zero-shot hypothesis generation performance. However, we also observe that the integration of additional knowledge through few-shot learning and tool use may not always lead to performance gains, highlighting the need for careful consideration of the type and scope of external knowledge incorporated. These findings underscore the potential of LLMs as powerful aids in biomedical hypothesis generation and provide valuable insights to guide further research in this area.

We introduce MIA-Bench, a new benchmark designed to evaluate multimodal large language models (MLLMs) on their ability to strictly adhere to complex instructions. Our benchmark comprises a diverse set of 400 image-prompt pairs, each crafted to challenge the models' compliance with layered instructions in generating accurate responses that satisfy specific requested patterns. Evaluation results from a wide array of state-of-the-art MLLMs reveal significant variations in performance, highlighting areas for improvement in instruction fidelity. Additionally, we create extra training data and explore supervised fine-tuning to enhance the models' ability to strictly follow instructions without compromising performance on other tasks. We hope this benchmark not only serves as a tool for measuring MLLM adherence to instructions, but also guides future developments in MLLM training methods.

Materials discovery and design are essential for advancing technology across various industries by enabling the development of application-specific materials. Recent research has leveraged Large Language Models (LLMs) to accelerate this process. We explore the potential of LLMs to generate viable hypotheses that, once validated, can expedite materials discovery. Collaborating with materials science experts, we curated a novel dataset from recent journal publications, featuring real-world goals, constraints, and methods for designing real-world applications. Using this dataset, we test LLM-based agents that generate hypotheses for achieving given goals under specific constraints. To assess the relevance and quality of these hypotheses, we propose a novel scalable evaluation metric that emulates the process a materials scientist would use to evaluate a hypothesis critically. Our curated dataset, proposed method, and evaluation framework aim to advance future research in accelerating materials discovery and design with LLMs.

Understanding the world and explaining it with scientific theories is a central aspiration of artificial intelligence research. Proposing theories, designing experiments to test them, and then revising them based on data are fundamental to scientific discovery. Despite the significant promise of LLM-based scientific agents, no benchmarks systematically test LLM's ability to propose scientific models, collect experimental data, and revise them in light of new data. We introduce BoxingGym, a benchmark with 10 environments for systematically evaluating both experimental design (e.g. collecting data to test a scientific theory) and model discovery (e.g. proposing and revising scientific theories). To enable tractable and quantitative evaluation, we implement each environment as a generative probabilistic model with which a scientific agent can run interactive experiments. These probabilistic models are drawn from various real-world scientific domains ranging from psychology to ecology. To quantitatively evaluate a scientific agent's ability to collect informative experimental data, we compute the expected information gain (EIG), an information-theoretic quantity which measures how much an experiment reduces uncertainty about the parameters of a generative model. A good scientific theory is a concise and predictive explanation. Therefore, to quantitatively evaluate model discovery, we ask a scientific agent to explain their model and then assess whether this explanation enables another scientific agent to make reliable predictions about this environment. In addition to this explanation-based evaluation, we compute standard model evaluation metrics such as prediction errors. We find that current LLMs, such as GPT-4o, struggle with both experimental design and model discovery. We find that augmenting the LLM-based agent with an explicit statistical model does not reliably improve these results.

Creativity is a fundamental aspect of intelligence, involving the ability to generate novel and appropriate solutions across diverse contexts. While Large Language Models (LLMs) have been extensively evaluated for their creative capabilities, the assessment of Multimodal Large Language Models (MLLMs) in this domain remains largely unexplored. To address this gap, we introduce Creation-MMBench, a multimodal benchmark specifically designed to evaluate the creative capabilities of MLLMs in real-world, image-based tasks. The benchmark comprises 765 test cases spanning 51 fine-grained tasks. To ensure rigorous evaluation, we define instance-specific evaluation criteria for each test case, guiding the assessment of both general response quality and factual consistency with visual inputs. Experimental results reveal that current open-source MLLMs significantly underperform compared to proprietary models in creative tasks. Furthermore, our analysis demonstrates that visual fine-tuning can negatively impact the base LLM's creative abilities. Creation-MMBench provides valuable insights for advancing MLLM creativity and establishes a foundation for future improvements in multimodal generative intelligence. Full data and evaluation code is released on https://github.com/open-compass/Creation-MMBench.

Specializing LLMs in various domain-specific tasks has emerged as a critical step towards achieving high performance. However, the construction and annotation of datasets in specific domains are always very costly. Apart from using superior and expensive closed-source LLM APIs to construct datasets, some open-source models have become strong enough to handle dataset construction in many scenarios. Thus, we present a family of data augmentation models designed to significantly improve the efficiency for model fine-tuning. These models, trained based on sufficiently small LLMs, support key functionalities with low inference costs: instruction expansion, instruction refinement, and instruction-response pair expansion. To fulfill this goal, we first construct an automatic data collection system with seed datasets generated from both public repositories and our in-house datasets. This system leverages powerful LLMs to expand, refine and re-write the instructions and responses, incorporating quality assessment techniques. Following this, we introduce the training process of our models, which effectively distills task-solving and text synthesis abilities from teacher LLMs. Finally, we demonstrate how we integrate these functionalities into a machine learning platform to support low-cost LLM fine-tuning from both dataset preparation and training perspectives for users. Experiments and an application study prove the effectiveness of our approach.

Evaluations are critical for understanding the capabilities of large language models (LLMs). Fundamentally, evaluations are experiments; but the literature on evaluations has largely ignored the literature from other sciences on experiment analysis and planning. This article shows researchers with some training in statistics how to think about and analyze data from language model evaluations. Conceptualizing evaluation questions as having been drawn from an unseen super-population, we present formulas for analyzing evaluation data, measuring differences between two models, and planning an evaluation experiment. We make a number of specific recommendations for running language model evaluations and reporting experiment results in a way that minimizes statistical noise and maximizes informativeness.

Effectively configuring scalable large language model (LLM) experiments, spanning architecture design, hyperparameter tuning, and beyond, is crucial for advancing LLM research, as poor configuration choices can waste substantial computational resources and prevent models from realizing their full potential. Prior automated methods are designed for low-cost settings where repeated trial and error is feasible, but scalable LLM experiments are too expensive for such extensive iteration. To our knowledge, no work has addressed the automation of high-cost LLM experiment configurations, leaving this problem labor-intensive and dependent on expert intuition. Motivated by this gap, we propose AutoLLMResearch, an agentic framework that mimics how human researchers learn generalizable principles from low-fidelity experiments and extrapolate to efficiently identify promising configurations in expensive LLM settings. The core challenge is how to enable an agent to learn, through interaction with a multi-fidelity experimental environment that captures the structure of the LLM configuration landscape. To achieve this, we propose a systematic framework with two key components: 1) LLMConfig-Gym, a multi-fidelity environment encompassing four critical LLM experiment tasks, supported by over one million GPU hours of verifiable experiment outcomes; 2) A structured training pipeline that formulates configuration research as a long-horizon Markov Decision Process and accordingly incentivizes cross-fidelity extrapolation reasoning. Extensive evaluation against diverse strong baselines on held-out experiments demonstrates the effectiveness, generalization, and interpretability of our framework, supporting its potential as a practical and general solution for scalable real-world LLM experiment automation.

Multimodal Large Language Model (MLLM) recently has been a new rising research hotspot, which uses powerful Large Language Models (LLMs) as a brain to perform multimodal tasks. The surprising emergent capabilities of MLLM, such as writing stories based on images and OCR-free math reasoning, are rare in traditional methods, suggesting a potential path to artificial general intelligence. In this paper, we aim to trace and summarize the recent progress of MLLM. First of all, we present the formulation of MLLM and delineate its related concepts. Then, we discuss the key techniques and applications, including Multimodal Instruction Tuning (M-IT), Multimodal In-Context Learning (M-ICL), Multimodal Chain of Thought (M-CoT), and LLM-Aided Visual Reasoning (LAVR). Finally, we discuss existing challenges and point out promising research directions. In light of the fact that the era of MLLM has only just begun, we will keep updating this survey and hope it can inspire more research. An associated GitHub link collecting the latest papers is available at https://github.com/BradyFU/Awesome-Multimodal-Large-Language-Models.

Machine learning (ML) models can fail in unexpected ways in the real world, but not all model failures are equal. With finite time and resources, ML practitioners are forced to prioritize their model debugging and improvement efforts. Through interviews with 13 ML practitioners at Apple, we found that practitioners construct small targeted test sets to estimate an error's nature, scope, and impact on users. We built on this insight in a case study with machine translation models, and developed Angler, an interactive visual analytics tool to help practitioners prioritize model improvements. In a user study with 7 machine translation experts, we used Angler to understand prioritization practices when the input space is infinite, and obtaining reliable signals of model quality is expensive. Our study revealed that participants could form more interesting and user-focused hypotheses for prioritization by analyzing quantitative summary statistics and qualitatively assessing data by reading sentences.

Machine learning (ML) methods are proliferating in scientific research. However, the adoption of these methods has been accompanied by failures of validity, reproducibility, and generalizability. These failures can hinder scientific progress, lead to false consensus around invalid claims, and undermine the credibility of ML-based science. ML methods are often applied and fail in similar ways across disciplines. Motivated by this observation, our goal is to provide clear reporting standards for ML-based science. Drawing from an extensive review of past literature, we present the REFORMS checklist (Reporting Standards For Machine Learning Based Science). It consists of 32 questions and a paired set of guidelines. REFORMS was developed based on a consensus of 19 researchers across computer science, data science, mathematics, social sciences, and biomedical sciences. REFORMS can serve as a resource for researchers when designing and implementing a study, for referees when reviewing papers, and for journals when enforcing standards for transparency and reproducibility.

The rapid evolution of Multimodal Large Language Models (MLLMs) has brought substantial advancements in artificial intelligence, significantly enhancing the capability to understand and generate multimodal content. While prior studies have largely concentrated on model architectures and training methodologies, a thorough analysis of the benchmarks used for evaluating these models remains underexplored. This survey addresses this gap by systematically reviewing 211 benchmarks that assess MLLMs across four core domains: understanding, reasoning, generation, and application. We provide a detailed analysis of task designs, evaluation metrics, and dataset constructions, across diverse modalities. We hope that this survey will contribute to the ongoing advancement of MLLM research by offering a comprehensive overview of benchmarking practices and identifying promising directions for future work. An associated GitHub repository collecting the latest papers is available.

Machine learning, the foundation of modern artificial intelligence, has driven innovations that have fundamentally transformed the world. Yet, behind advancements lies a complex and often tedious process requiring labor and compute intensive iteration and experimentation. Engineers and scientists developing machine learning models spend much of their time on trial-and-error tasks instead of conceptualizing innovative solutions or research hypotheses. To address this challenge, we introduce AI-Driven Exploration (AIDE), a machine learning engineering agent powered by large language models (LLMs). AIDE frames machine learning engineering as a code optimization problem, and formulates trial-and-error as a tree search in the space of potential solutions. By strategically reusing and refining promising solutions, AIDE effectively trades computational resources for enhanced performance, achieving state-of-the-art results on multiple machine learning engineering benchmarks, including our Kaggle evaluations, OpenAI MLE-Bench and METRs RE-Bench.

Recent works on large language models (LLMs) have successfully demonstrated the emergence of reasoning capabilities via reinforcement learning (RL). Although recent efforts leverage group relative policy optimization (GRPO) for MLLMs post-training, they constantly explore one specific aspect, such as grounding tasks, math problems, or chart analysis. There are no works that can leverage multi-source MLLM tasks for stable reinforcement learning. In this work, we present a unified perspective to solve this problem. We present Mixed-R1, a unified yet straightforward framework that contains a mixed reward function design (Mixed-Reward) and a mixed post-training dataset (Mixed-45K). We first design a data engine to select high-quality examples to build the Mixed-45K post-training dataset. Then, we present a Mixed-Reward design, which contains various reward functions for various MLLM tasks. In particular, it has four different reward functions: matching reward for binary answer or multiple-choice problems, chart reward for chart-aware datasets, IoU reward for grounding problems, and open-ended reward for long-form text responses such as caption datasets. To handle the various long-form text content, we propose a new open-ended reward named Bidirectional Max-Average Similarity (BMAS) by leveraging tokenizer embedding matching between the generated response and the ground truth. Extensive experiments show the effectiveness of our proposed method on various MLLMs, including Qwen2.5-VL and Intern-VL on various sizes. Our dataset and model are available at https://github.com/xushilin1/mixed-r1.

High-quality, error-free datasets are a key ingredient in building reliable, accurate, and unbiased machine learning (ML) models. However, real world datasets often suffer from errors due to sensor malfunctions, data entry mistakes, or improper data integration across multiple sources that can severely degrade model performance. Detecting and correcting these issues typically require tailor-made solutions and demand extensive domain expertise. Consequently, automation is challenging, rendering the process labor-intensive and tedious. In this study, we investigate whether Large Language Models (LLMs) can help alleviate the burden of manual data cleaning. We set up an experiment in which an LLM, paired with Python, is tasked with cleaning the training dataset to improve the performance of a learning algorithm without having the ability to modify the training pipeline or perform any feature engineering. We run this experiment on multiple Kaggle datasets that have been intentionally corrupted with errors. Our results show that LLMs can identify and correct erroneous entries, such as illogical values or outlier, by leveraging contextual information from other features within the same row, as well as feedback from previous iterations. However, they struggle to detect more complex errors that require understanding data distribution across multiple rows, such as trends and biases.

Large language models have become a potential pathway toward achieving artificial general intelligence. Recent works on multi-modal large language models have demonstrated their effectiveness in handling visual modalities. In this work, we extend the research of MLLMs to point clouds and present the LAMM-Dataset and LAMM-Benchmark for 2D image and 3D point cloud understanding. We also establish an extensible framework to facilitate the extension of MLLMs to additional modalities. Our main contribution is three-fold: 1) We present the LAMM-Dataset and LAMM-Benchmark, which cover almost all high-level vision tasks for 2D and 3D vision. Extensive experiments validate the effectiveness of our dataset and benchmark. 2) We demonstrate the detailed methods of constructing instruction-tuning datasets and benchmarks for MLLMs, which will enable future research on MLLMs to scale up and extend to other domains, tasks, and modalities faster. 3) We provide a primary but potential MLLM training framework optimized for modalities' extension. We also provide baseline models, comprehensive experimental observations, and analysis to accelerate future research. Codes and datasets are now available at https://github.com/OpenLAMM/LAMM.

Modern AI progress has been driven by ML methods that are generalizable across settings and scalable to larger regimes. As large language models demonstrate advanced capabilities in reasoning, coding, and engineering tasks, it is increasingly important to understand whether they can discover such methods rather than only apply existing ones. We introduce MLS-Bench, a benchmark for evaluating whether AI systems can invent generalizable and scalable ML methods. MLS-Bench contains 140 tasks across 12 domains, each requiring an agent to improve one targeted component of an ML system or algorithm and demonstrate that the improvement generalizes across controlled settings and scales. We find that current agents remain far from reliably surpassing human-designed methods, and that engineering-style tuning is easier for them than genuine method invention. We further study the effects of test-time scaling, adaptive compute allocation, and context provision on agents' discovery performance, together with case studies of their behavior. Our analyses suggest that the bottleneck is not only in proposing new methods, but also in the scientific insight needed to plan, validate, and scale claims about them. More search, compute, or context alone does not remove this bottleneck. We build and maintain a community platform for cumulative and comparable iteration, and release the data and code at https://mls-bench.com.

Large language model-based machine learning (ML) agents have shown great promise in automating ML research. However, existing agents typically operate in isolation on a given research problem, without engaging with the broader research community, where human researchers often gain insights and contribute by sharing knowledge. To bridge this gap, we introduce MLE-Live, a live evaluation framework designed to assess an agent's ability to communicate with and leverage collective knowledge from a simulated Kaggle research community. Building on this framework, we propose CoMind, a novel agent that excels at exchanging insights and developing novel solutions within a community context. CoMind achieves state-of-the-art performance on MLE-Live and outperforms 79.2% human competitors on average across four ongoing Kaggle competitions. Our code is released at https://github.com/comind-ml/CoMind.

Large language models have shown promising performance in code generation benchmarks. However, a considerable divide exists between these benchmark achievements and their practical applicability, primarily attributed to real-world programming's reliance on pre-existing libraries. Instead of evaluating LLMs to code from scratch, this work aims to propose a new evaluation setup where LLMs use open-source libraries to finish machine learning tasks. Therefore, we propose ML-Bench, an expansive benchmark developed to assess the effectiveness of LLMs in leveraging existing functions in open-source libraries. Consisting of 10044 samples spanning 130 tasks over 14 notable machine learning GitHub repositories. In this setting, given a specific machine learning task instruction and the accompanying README in a codebase, an LLM is tasked to generate code to accomplish the task. This necessitates the comprehension of long and language-code interleaved documents, as well as the understanding of complex cross-file code structures, introducing new challenges. Notably, while GPT-4 exhibits remarkable improvement over other LLMs, it manages to accomplish only 39.73\% of the tasks, leaving a huge space for improvement. We address these challenges by proposing ML-Agent, designed to effectively navigate the codebase, locate documentation, retrieve code, and generate executable code. Empirical results demonstrate that ML-Agent, built upon GPT-4, results in further improvements. Code, data, and models are available at https://ml-bench.github.io/.

With the advent of AI agents, automatic scientific discovery has become a tenable goal. Many recent works scaffold agentic systems that can perform machine learning research, but don't offer a principled way to train such agents -- and current LLMs often generate plausible-looking but ineffective ideas. To make progress on training agents that can learn from doing, we provide a novel synthetic environment generation pipeline targeting machine learning agents. Our pipeline automatically synthesizes machine learning challenges compatible with the SWE-agent framework, covering topic sampling, dataset proposal, and code generation. The resulting synthetic tasks are 1) grounded in real machine learning datasets, because the proposed datasets are verified against the Huggingface API and are 2) verified for higher quality with a self-debugging loop. To validate the effectiveness of our synthetic tasks, we tackle MLGym, a benchmark for machine learning tasks. From the synthetic tasks, we sample trajectories from a teacher model (GPT-5), then use the trajectories to train a student model (Qwen3-4B and Qwen3-8B). The student models trained with our synthetic tasks achieve improved performance on MLGym, raising the AUP metric by 9% for Qwen3-4B and 12% for Qwen3-8B.

The use of machine learning (ML) methods for prediction and forecasting has become widespread across the quantitative sciences. However, there are many known methodological pitfalls, including data leakage, in ML-based science. In this paper, we systematically investigate reproducibility issues in ML-based science. We show that data leakage is indeed a widespread problem and has led to severe reproducibility failures. Specifically, through a survey of literature in research communities that adopted ML methods, we find 17 fields where errors have been found, collectively affecting 329 papers and in some cases leading to wildly overoptimistic conclusions. Based on our survey, we present a fine-grained taxonomy of 8 types of leakage that range from textbook errors to open research problems. We argue for fundamental methodological changes to ML-based science so that cases of leakage can be caught before publication. To that end, we propose model info sheets for reporting scientific claims based on ML models that would address all types of leakage identified in our survey. To investigate the impact of reproducibility errors and the efficacy of model info sheets, we undertake a reproducibility study in a field where complex ML models are believed to vastly outperform older statistical models such as Logistic Regression (LR): civil war prediction. We find that all papers claiming the superior performance of complex ML models compared to LR models fail to reproduce due to data leakage, and complex ML models don't perform substantively better than decades-old LR models. While none of these errors could have been caught by reading the papers, model info sheets would enable the detection of leakage in each case.

The focus of this study is to evaluate the effectiveness of Machine Learning (ML) methods for two-sample testing with right-censored observations. To achieve this, we develop several ML-based methods with varying architectures and implement them as two-sample tests. Each method is an ensemble (stacking) that combines predictions from classical two-sample tests. This paper presents the results of training the proposed ML methods, examines their statistical power compared to classical two-sample tests, analyzes the distribution of test statistics for the proposed methods when the null hypothesis is true, and evaluates the significance of the features incorporated into the proposed methods. All results from numerical experiments were obtained from a synthetic dataset generated using the Smirnov transform (Inverse Transform Sampling) and replicated multiple times through Monte Carlo simulation. To test the two-sample problem with right-censored observations, one can use the proposed two-sample methods. All necessary materials (source code, example scripts, dataset, and samples) are available on GitHub and Hugging Face.

Recent studies have demonstrated Large Language Models (LLMs) can extend their zero-shot generalization capabilities to multimodal learning through instruction tuning. As more modalities and downstream tasks are introduced, negative conflicts and interference may have a worse impact on performance. While this phenomenon has been overlooked in previous work, we propose a novel and extensible framework, called Octavius, for comprehensive studies and experimentation on multimodal learning with Multimodal Large Language Models (MLLMs). Specifically, we combine the well-known Mixture-of-Experts (MoE) and one of the representative PEFT techniques, i.e., LoRA, designing a novel LLM-based decoder, called LoRA-MoE, for multimodal learning. To the best of our knowledge, we are one of the pioneering efforts to introduce MoE into MLLMs to address this problem. The experimental results (about 20% improvement) have shown the effectiveness and versatility of our design in various 2D and 3D downstream tasks. Code and datasets are available at https://openlamm.github.io/paper_list/Octavius.

Large language models are being widely used across industries to generate content that contributes directly to key performance metrics, such as conversion rates. Pretrained models, however, often fall short when it comes to aligning with human preferences or optimizing for business objectives. As a result, fine-tuning with good-quality labeled data is essential to guide models to generate content that achieves better results. Controlled experiments, like A/B tests, can provide such data, but they are often expensive and come with significant engineering and logistical challenges. Meanwhile, companies have access to a vast amount of historical (observational) data that remains underutilized. In this work, we study the challenges and opportunities of fine-tuning LLMs using observational data. We show that while observational outcomes can provide valuable supervision, directly fine-tuning models on such data can lead them to learn spurious correlations. We present empirical evidence of this issue using various real-world datasets and propose DeconfoundLM, a method that explicitly removes the effect of known confounders from reward signals. Using simulation experiments, we demonstrate that DeconfoundLM improves the recovery of causal relationships and mitigates failure modes found in fine-tuning methods that ignore or naively incorporate confounding variables. Our findings highlight that while observational data presents risks, with the right causal corrections, it can be a powerful source of signal for LLM alignment. Please refer to the project page for code and related resources.

Machine learning research has long focused on models rather than datasets, and prominent datasets are used for common ML tasks without regard to the breadth, difficulty, and faithfulness of the underlying problems. Neglecting the fundamental importance of data has given rise to inaccuracy, bias, and fragility in real-world applications, and research is hindered by saturation across existing dataset benchmarks. In response, we present DataPerf, a community-led benchmark suite for evaluating ML datasets and data-centric algorithms. We aim to foster innovation in data-centric AI through competition, comparability, and reproducibility. We enable the ML community to iterate on datasets, instead of just architectures, and we provide an open, online platform with multiple rounds of challenges to support this iterative development. The first iteration of DataPerf contains five benchmarks covering a wide spectrum of data-centric techniques, tasks, and modalities in vision, speech, acquisition, debugging, and diffusion prompting, and we support hosting new contributed benchmarks from the community. The benchmarks, online evaluation platform, and baseline implementations are open source, and the MLCommons Association will maintain DataPerf to ensure long-term benefits to academia and industry.

We report a case study of four end-to-end attempts to autonomously generate ML research papers using a pipeline of six LLM agents mapped to stages of the scientific workflow. Of these four, three attempts failed during implementation or evaluation. One completed the pipeline and was accepted to Agents4Science 2025, an experimental inaugural venue that required AI systems as first authors, passing both human and multi-AI review. From these attempts, we document six recurring failure modes: bias toward training data defaults, implementation drift under execution pressure, memory and context degradation across long-horizon tasks, overexcitement that declares success despite obvious failures, insufficient domain intelligence, and weak scientific taste in experimental design. We conclude by discussing four design principles for more robust AI-scientist systems, implications for autonomous scientific discovery, and we release all prompts, artifacts, and outputs at https://github.com/Lossfunk/ai-scientist-artefacts-v1

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.

Machine-learning (ML) hardware and software system demand is burgeoning. Driven by ML applications, the number of different ML inference systems has exploded. Over 100 organizations are building ML inference chips, and the systems that incorporate existing models span at least three orders of magnitude in power consumption and five orders of magnitude in performance; they range from embedded devices to data-center solutions. Fueling the hardware are a dozen or more software frameworks and libraries. The myriad combinations of ML hardware and ML software make assessing ML-system performance in an architecture-neutral, representative, and reproducible manner challenging. There is a clear need for industry-wide standard ML benchmarking and evaluation criteria. MLPerf Inference answers that call. In this paper, we present our benchmarking method for evaluating ML inference systems. Driven by more than 30 organizations as well as more than 200 ML engineers and practitioners, MLPerf prescribes a set of rules and best practices to ensure comparability across systems with wildly differing architectures. The first call for submissions garnered more than 600 reproducible inference-performance measurements from 14 organizations, representing over 30 systems that showcase a wide range of capabilities. The submissions attest to the benchmark's flexibility and adaptability.

Modern life sciences research is increasingly relying on artificial intelligence approaches to model biological systems, primarily centered around the use of machine learning (ML) models. Although ML is undeniably useful for identifying patterns in large, complex data sets, its widespread application in biological sciences represents a significant deviation from traditional methods of scientific inquiry. As such, the interplay between these models and scientific understanding in biology is a topic with important implications for the future of scientific research, yet it is a subject that has received little attention. Here, we draw from an epistemological toolkit to contextualize recent applications of ML in biological sciences under modern philosophical theories of understanding, identifying general principles that can guide the design and application of ML systems to model biological phenomena and advance scientific knowledge. We propose that conceptions of scientific understanding as information compression, qualitative intelligibility, and dependency relation modelling provide a useful framework for interpreting ML-mediated understanding of biological systems. Through a detailed analysis of two key application areas of ML in modern biological research - protein structure prediction and single cell RNA-sequencing - we explore how these features have thus far enabled ML systems to advance scientific understanding of their target phenomena, how they may guide the development of future ML models, and the key obstacles that remain in preventing ML from achieving its potential as a tool for biological discovery. Consideration of the epistemological features of ML applications in biology will improve the prospects of these methods to solve important problems and advance scientific understanding of living systems.

1. The popularity of Machine learning (ML), Deep learning (DL), and Artificial intelligence (AI) has risen sharply in recent years. Despite this spike in popularity, the inner workings of ML and DL algorithms are often perceived as opaque, and their relationship to classical data analysis tools remains debated. 2. Although it is often assumed that ML and DL excel primarily at making predictions, ML and DL can also be used for analytical tasks traditionally addressed with statistical models. Moreover, most recent discussions and reviews on ML focus mainly on DL, missing out on synthesizing the wealth of ML algorithms with different advantages and general principles. 3. Here, we provide a comprehensive overview of the field of ML and DL, starting by summarizing its historical developments, existing algorithm families, differences to traditional statistical tools, and universal ML principles. We then discuss why and when ML and DL models excel at prediction tasks and where they could offer alternatives to traditional statistical methods for inference, highlighting current and emerging applications for ecological problems. Finally, we summarize emerging trends such as scientific and causal ML, explainable AI, and responsible AI that may significantly impact ecological data analysis in the future. 4. We conclude that ML and DL are powerful new tools for predictive modeling and data analysis. The superior performance of ML and DL algorithms compared to statistical models can be explained by their higher flexibility and automatic data-dependent complexity optimization. However, their use for causal inference is still disputed as the focus of ML and DL methods on predictions creates challenges for the interpretation of these models. Nevertheless, we expect ML and DL to become an indispensable tool in E&E, comparable to other traditional statistical tools.

Large Language Models (LLMs) have shown promise in accelerating the scientific research pipeline. A key capability for this process is the ability to generate novel research ideas, and prior studies have found settings in which LLM-generated research ideas were judged as more novel than human-expert ideas. However, a good idea should not simply appear to be novel, it should also result in better research after being executed. To test whether AI-generated ideas lead to better research outcomes, we conduct an execution study by recruiting 43 expert researchers to execute randomly-assigned ideas, either written by experts or generated by an LLM. Each expert spent over 100 hours implementing the idea and wrote a 4-page short paper to document the experiments. All the executed projects are then reviewed blindly by expert NLP researchers. Comparing the review scores of the same ideas before and after execution, the scores of the LLM-generated ideas decrease significantly more than expert-written ideas on all evaluation metrics (novelty, excitement, effectiveness, and overall; p < 0.05), closing the gap between LLM and human ideas observed at the ideation stage. When comparing the aggregated review scores from the execution study, we even observe that for many metrics there is a flip in rankings where human ideas score higher than LLM ideas. This ideation-execution gap highlights the limitations of current LLMs in generating truly effective research ideas and the challenge of evaluating research ideas in the absence of execution outcomes.

Recently, multimodal large language models (MLLMs) have achieved significant advancements across various domains, and corresponding evaluation benchmarks have been continuously refined and improved. In this process, benchmarks in the scientific domain have played an important role in assessing the reasoning capabilities of MLLMs. However, existing benchmarks still face three key challenges: 1) Insufficient evaluation of models' reasoning abilities in multilingual scenarios; 2) Inadequate assessment of MLLMs' comprehensive modality coverage; 3) Lack of fine-grained annotation of scientific knowledge points. To address these gaps, we propose MME-SCI, a comprehensive and challenging benchmark. We carefully collected 1,019 high-quality question-answer pairs, which involve 3 distinct evaluation modes. These pairs cover four subjects, namely mathematics, physics, chemistry, and biology, and support five languages: Chinese, English, French, Spanish, and Japanese. We conducted extensive experiments on 16 open-source models and 4 closed-source models, and the results demonstrate that MME-SCI is widely challenging for existing MLLMs. For instance, under the Image-only evaluation mode, o4-mini achieved accuracy of only 52.11%, 24.73%, 36.57%, and 29.80% in mathematics, physics, chemistry, and biology, respectively, indicating a significantly higher difficulty level compared to existing benchmarks. More importantly, using MME-SCI's multilingual and fine-grained knowledge attributes, we analyzed existing models' performance in depth and identified their weaknesses in specific domains. The Data and Evaluation Code are available at https://github.com/JCruan519/MME-SCI.

With the recent emergence of revolutionary autonomous agentic systems, research community is witnessing a significant shift from traditional static, passive, and domain-specific AI agents toward more dynamic, proactive, and generalizable agentic AI. Motivated by the growing interest in agentic AI and its potential trajectory toward AGI, we present a comprehensive survey on Agentic Multimodal Large Language Models (Agentic MLLMs). In this survey, we explore the emerging paradigm of agentic MLLMs, delineating their conceptual foundations and distinguishing characteristics from conventional MLLM-based agents. We establish a conceptual framework that organizes agentic MLLMs along three fundamental dimensions: (i) Agentic internal intelligence functions as the system's commander, enabling accurate long-horizon planning through reasoning, reflection, and memory; (ii) Agentic external tool invocation, whereby models proactively use various external tools to extend their problem-solving capabilities beyond their intrinsic knowledge; and (iii) Agentic environment interaction further situates models within virtual or physical environments, allowing them to take actions, adapt strategies, and sustain goal-directed behavior in dynamic real-world scenarios. To further accelerate research in this area for the community, we compile open-source training frameworks, training and evaluation datasets for developing agentic MLLMs. Finally, we review the downstream applications of agentic MLLMs and outline future research directions for this rapidly evolving field. To continuously track developments in this rapidly evolving field, we will also actively update a public repository at https://github.com/HJYao00/Awesome-Agentic-MLLMs.

Scientific equation discovery has long been central to scientific progress, proceeding through iterative cycles of hypothesis generation, observational testing, and refinement under scientific constraints. As LLM capabilities advance and their role in AI for Science expands, it remains an open problem whether they can genuinely discover scientific laws and how this ability should be evaluated. Existing evaluations, however, often either simplify discovery through synthetic settings or reuse published targets that may already be familiar to LLMs. We therefore introduce SCILAWS-BENCH, a benchmark for scientific law discovery built from published research and real scientific data. It comprises 118 problems drawn from 381 scientific papers, covering 291 candidate laws and roughly 8M real data points across six scientific disciplines. Each problem is instantiated in two complementary settings: (1) SCILAWS-REAL asks models to propose laws from fixed real observations and evaluates held-out predictive fit and scientific validity derived from the source literature, and (2) SCILAWS-PARALLEL asks models to actively query residual-calibrated worlds and recover synthesized hidden laws derived from published forms. This two-setting task design preserves each problem's scientific context while separately evaluating fixed-record law discovery and active recovery of a newly synthesized hidden law. We find that predictive fit can diverge from scientific validity, memorization shapes whether models reproduce or move beyond published formulas, and our best-of-N study reveals a selection bottleneck. Our work provides a paper-grounded benchmark and new empirical perspectives for evaluating AI for scientific discovery. Project page: https://yiyihum.github.io/SciLaws-Bench

AI holds promise for transforming scientific processes, including hypothesis generation. Prior work on hypothesis generation can be broadly categorized into theory-driven and data-driven approaches. While both have proven effective in generating novel and plausible hypotheses, it remains an open question whether they can complement each other. To address this, we develop the first method that combines literature-based insights with data to perform LLM-powered hypothesis generation. We apply our method on five different datasets and demonstrate that integrating literature and data outperforms other baselines (8.97\% over few-shot, 15.75\% over literature-based alone, and 3.37\% over data-driven alone). Additionally, we conduct the first human evaluation to assess the utility of LLM-generated hypotheses in assisting human decision-making on two challenging tasks: deception detection and AI generated content detection. Our results show that human accuracy improves significantly by 7.44\% and 14.19\% on these tasks, respectively. These findings suggest that integrating literature-based and data-driven approaches provides a comprehensive and nuanced framework for hypothesis generation and could open new avenues for scientific inquiry.

Amid mounting concern about the reliability and credibility of machine learning research, we present a principled framework for making robust and generalizable claims: the multiverse analysis. Our framework builds upon the multiverse analysis (Steegen et al., 2016) introduced in response to psychology's own reproducibility crisis. To efficiently explore high-dimensional and often continuous ML search spaces, we model the multiverse with a Gaussian Process surrogate and apply Bayesian experimental design. Our framework is designed to facilitate drawing robust scientific conclusions about model performance, and thus our approach focuses on exploration rather than conventional optimization. In the first of two case studies, we investigate disputed claims about the relative merit of adaptive optimizers. Second, we synthesize conflicting research on the effect of learning rate on the large batch training generalization gap. For the machine learning community, the multiverse analysis is a simple and effective technique for identifying robust claims, for increasing transparency, and a step toward improved reproducibility.

This paper provides a comprehensive survey of the latest research on multilingual large language models (MLLMs). MLLMs not only are able to understand and generate language across linguistic boundaries, but also represent an important advancement in artificial intelligence. We first discuss the architecture and pre-training objectives of MLLMs, highlighting the key components and methodologies that contribute to their multilingual capabilities. We then discuss the construction of multilingual pre-training and alignment datasets, underscoring the importance of data quality and diversity in enhancing MLLM performance. An important focus of this survey is on the evaluation of MLLMs. We present a detailed taxonomy and roadmap covering the assessment of MLLMs' cross-lingual knowledge, reasoning, alignment with human values, safety, interpretability and specialized applications. Specifically, we extensively discuss multilingual evaluation benchmarks and datasets, and explore the use of LLMs themselves as multilingual evaluators. To enhance MLLMs from black to white boxes, we also address the interpretability of multilingual capabilities, cross-lingual transfer and language bias within these models. Finally, we provide a comprehensive review of real-world applications of MLLMs across diverse domains, including biology, medicine, computer science, mathematics and law. We showcase how these models have driven innovation and improvements in these specialized fields while also highlighting the challenges and opportunities in deploying MLLMs within diverse language communities and application scenarios. We listed the paper related in this survey and publicly available at https://github.com/tjunlp-lab/Awesome-Multilingual-LLMs-Papers.

Multimodal Large Language Models (MLLMs) hold promise for accelerating scientific discovery by interpreting complex experimental procedures. However, their true capabilities are poorly understood, as existing benchmarks neglect the fine-grained and long-horizon nature of authentic laboratory work, especially in wet-lab settings. To bridge this gap, we introduce ExpVid, the first benchmark designed to systematically evaluate MLLMs on scientific experiment videos. Curated from peer-reviewed video publications, ExpVid features a new three-level task hierarchy that mirrors the scientific process: (1) Fine-grained Perception of tools, materials, and actions; (2) Procedural Understanding of step order and completeness; and (3) Scientific Reasoning that connects the full experiment to its published conclusions. Our vision-centric annotation pipeline, combining automated generation with multi-disciplinary expert validation, ensures that tasks require visual grounding. We evaluate 19 leading MLLMs on ExpVid and find that while they excel at coarse-grained recognition, they struggle with disambiguating fine details, tracking state changes over time, and linking experimental procedures to scientific outcomes. Our results reveal a notable performance gap between proprietary and open-source models, particularly in high-order reasoning. ExpVid not only provides a diagnostic tool but also charts a roadmap for developing MLLMs capable of becoming trustworthy partners in scientific experimentation.

While multimodal Large Language Models (MLLMs) excel at offline video understanding, an interesting question of how far they are from serving as a real-time procedural coach remains unknown. Such a role typically requires an MLLM to continuously monitor the execution, detect mistakes, and provide corrective guidance in a closed-loop interaction. In this paper, we construct GuideMe, the first multi-domain benchmark for streaming video that supports training and evaluation of MLLMs for closed-loop interactive task guidance. It comprises 2,458 videos spanning 223.7 hours across diverse domains (\eg, cooking, object manipulation, daily-life guidance, and fitness), with 47,775 interaction samples covering next-step instructions, completion feedback, error detection, and corrective guidance. To evaluate existing models on GuideMe, we design a three-component assessment framework to measure the capabilities of representative MLLMs, which consists of temporal-semantic bipartite matching for sequence-level alignment, behavioral classification for intervention timing, and LLM-as-a-Judge for content quality. Extensive experiments highlight a critical performance asymmetry: despite excelling at providing instructions, existing MLLMs consistently fail to identify execution errors and respond with corrective feedback. Code and data are released at https://fawnliu.github.io/project/guideme.

Recent advancements in self-improvement for Large Language Models (LLMs) have efficiently enhanced model capabilities without significantly increasing costs, particularly in terms of human effort. While this area is still relatively young, its extension to the multimodal domain holds immense potential for leveraging diverse data sources and developing more general self-improving models. This survey is the first to provide a comprehensive overview of self-improvement in Multimodal LLMs (MLLMs). We provide a structured overview of the current literature and discuss methods from three perspectives: 1) data collection, 2) data organization, and 3) model optimization, to facilitate the further development of self-improvement in MLLMs. We also include commonly used evaluations and downstream applications. Finally, we conclude by outlining open challenges and future research directions.

Open-source multimodal large language models (MLLMs) have shown significant potential in a broad range of multimodal tasks. However, their reasoning capabilities remain constrained by existing instruction-tuning datasets, which were predominately repurposed from academic datasets such as VQA, AI2D, and ChartQA. These datasets target simplistic tasks, and only provide phrase-level answers without any intermediate rationales. To address these challenges, we introduce a scalable and cost-effective method to construct a large-scale multimodal instruction-tuning dataset with rich intermediate rationales designed to elicit CoT reasoning. Using only open models, we create a dataset containing 12M instruction-response pairs to cover diverse, reasoning-intensive tasks with detailed and faithful rationales. Experiments demonstrate that training MLLMs on this dataset significantly improves reasoning capabilities, achieving state-of-the-art performance on benchmarks such as MathVerse (+8.1%), MMMU-Pro (+7%), and MuirBench (+13.3%). Additionally, the model demonstrates notable improvements of up to 4% on non-reasoning-based benchmarks. Ablation studies further highlight the importance of key components, such as rewriting and self-filtering, in the dataset construction process.

Automated AI research holds great potential to accelerate scientific discovery. However, current LLMs often generate plausible-looking but ineffective ideas. Execution grounding may help, but it is unclear whether automated execution is feasible and whether LLMs can learn from the execution feedback. To investigate these, we first build an automated executor to implement ideas and launch large-scale parallel GPU experiments to verify their effectiveness. We then convert two realistic research problems - LLM pre-training and post-training - into execution environments and demonstrate that our automated executor can implement a large fraction of the ideas sampled from frontier LLMs. We analyze two methods to learn from the execution feedback: evolutionary search and reinforcement learning. Execution-guided evolutionary search is sample-efficient: it finds a method that significantly outperforms the GRPO baseline (69.4% vs 48.0%) on post-training, and finds a pre-training recipe that outperforms the nanoGPT baseline (19.7 minutes vs 35.9 minutes) on pre-training, all within just ten search epochs. Frontier LLMs often generate meaningful algorithmic ideas during search, but they tend to saturate early and only occasionally exhibit scaling trends. Reinforcement learning from execution reward, on the other hand, suffers from mode collapse. It successfully improves the average reward of the ideator model but not the upper-bound, due to models converging on simple ideas. We thoroughly analyze the executed ideas and training dynamics to facilitate future efforts towards execution-grounded automated AI research.

In this community review report, we discuss applications and techniques for fast machine learning (ML) in science -- the concept of integrating power ML methods into the real-time experimental data processing loop to accelerate scientific discovery. The material for the report builds on two workshops held by the Fast ML for Science community and covers three main areas: applications for fast ML across a number of scientific domains; techniques for training and implementing performant and resource-efficient ML algorithms; and computing architectures, platforms, and technologies for deploying these algorithms. We also present overlapping challenges across the multiple scientific domains where common solutions can be found. This community report is intended to give plenty of examples and inspiration for scientific discovery through integrated and accelerated ML solutions. This is followed by a high-level overview and organization of technical advances, including an abundance of pointers to source material, which can enable these breakthroughs.

We investigate the predictability of large language model (LLM) capabilities: given records of past experiments using different model families, numbers of parameters, tasks, and numbers of in-context examples, can we accurately predict LLM performance on new experiment configurations? Answering this question has practical implications for LLM users (e.g., deciding which models to try), developers (e.g., prioritizing evaluation on representative tasks), and the research community (e.g., identifying hard-to-predict capabilities that warrant further investigation). We study the performance prediction problem on experiment records from BIG-bench. On a random train-test split, an MLP-based predictor achieves an R^2 score greater than 95%, indicating the presence of learnable patterns within the experiment records. We then formulate the problem of searching for "small-bench," an informative subset of BIG-bench tasks from which the performance on the full set can be maximally recovered. We find a subset as informative as BIG-bench Hard for evaluating new model families, while being 3times smaller. Additionally, we find competitive subsets by clustering task representations learned by our MLP-based predictor and selecting tasks close to cluster centroids, highlighting the importance of task diversity in constructing "small-bench."

The final goal of all industrial machine learning (ML) projects is to develop ML products and rapidly bring them into production. However, it is highly challenging to automate and operationalize ML products and thus many ML endeavors fail to deliver on their expectations. The paradigm of Machine Learning Operations (MLOps) addresses this issue. MLOps includes several aspects, such as best practices, sets of concepts, and development culture. However, MLOps is still a vague term and its consequences for researchers and professionals are ambiguous. To address this gap, we conduct mixed-method research, including a literature review, a tool review, and expert interviews. As a result of these investigations, we provide an aggregated overview of the necessary principles, components, and roles, as well as the associated architecture and workflows. Furthermore, we furnish a definition of MLOps and highlight open challenges in the field. Finally, this work provides guidance for ML researchers and practitioners who want to automate and operate their ML products with a designated set of technologies.

Machine learning (ML) holds great potential for accurately forecasting treatment outcomes over time, which could ultimately enable the adoption of more individualized treatment strategies in many practical applications. However, a significant challenge that has been largely overlooked by the ML literature on this topic is the presence of informative sampling in observational data. When instances are observed irregularly over time, sampling times are typically not random, but rather informative -- depending on the instance's characteristics, past outcomes, and administered treatments. In this work, we formalize informative sampling as a covariate shift problem and show that it can prohibit accurate estimation of treatment outcomes if not properly accounted for. To overcome this challenge, we present a general framework for learning treatment outcomes in the presence of informative sampling using inverse intensity-weighting, and propose a novel method, TESAR-CDE, that instantiates this framework using Neural CDEs. Using a simulation environment based on a clinical use case, we demonstrate the effectiveness of our approach in learning under informative sampling.

Machine learning (ML) models are only as good as the data they are trained on. But recent studies have found datasets widely used to train and evaluate ML models, e.g. ImageNet, to have pervasive labeling errors. Erroneous labels on the train set hurt ML models' ability to generalize, and they impact evaluation and model selection using the test set. Consequently, learning in the presence of labeling errors is an active area of research, yet this field lacks a comprehensive benchmark to evaluate these methods. Most of these methods are evaluated on a few computer vision datasets with significant variance in the experimental protocols. With such a large pool of methods and inconsistent evaluation, it is also unclear how ML practitioners can choose the right models to assess label quality in their data. To this end, we propose a benchmarking environment AQuA to rigorously evaluate methods that enable machine learning in the presence of label noise. We also introduce a design space to delineate concrete design choices of label error detection models. We hope that our proposed design space and benchmark enable practitioners to choose the right tools to improve their label quality and that our benchmark enables objective and rigorous evaluation of machine learning tools facing mislabeled data.

With recent Nobel Prizes recognising AI contributions to science, Large Language Models (LLMs) are transforming scientific research by enhancing productivity and reshaping the scientific method. LLMs are now involved in experimental design, data analysis, and workflows, particularly in chemistry and biology. However, challenges such as hallucinations and reliability persist. In this contribution, we review how Large Language Models (LLMs) are redefining the scientific method and explore their potential applications across different stages of the scientific cycle, from hypothesis testing to discovery. We conclude that, for LLMs to serve as relevant and effective creative engines and productivity enhancers, their deep integration into all steps of the scientific process should be pursued in collaboration and alignment with human scientific goals, with clear evaluation metrics. The transition to AI-driven science raises ethical questions about creativity, oversight, and responsibility. With careful guidance, LLMs could evolve into creative engines, driving transformative breakthroughs across scientific disciplines responsibly and effectively. However, the scientific community must also decide how much it leaves to LLMs to drive science, even when associations with 'reasoning', mostly currently undeserved, are made in exchange for the potential to explore hypothesis and solution regions that might otherwise remain unexplored by human exploration alone.

Multimodal large language models (MLLMs) are increasingly envisioned as core components of scientific and engineering agents, yet their ability to interpret physical fields remains poorly understood. Existing physics benchmarks largely emphasize textbook problem solving or intuitive physical reasoning, leaving open whether MLLMs can infer physically meaningful information from continuous field observations. We introduce PhysFieldBench, a benchmark comprising 24 tasks and 1,160 evaluation examples across controlled equation fields, simulated physical fields, and observed physical fields. The tasks assess three forms of inference: identifying physical mechanisms, comparing latent control variables, and predicting outcome properties. Across representative open-source and proprietary MLLMs, zero-shot performance is low: the best model achieves a chance-normalized score of 29.3, while several open-source models remain near chance. In contrast, a task-specific supervised vision transformer performs substantially better, demonstrating that the inputs contain learnable physical information. To diagnose these failures, a structured self-explanation analysis attributes most errors to missed visual patterns and incorrect visual-to-physical mappings. Further, to explore whether post-training can improve physical inference and generalize to unseen tasks, we compare supervised fine-tuning with final answers or chain-of-thought supervision and reinforcement learning. Final-answer supervision performs best overall but transfers less effectively, whereas reinforcement learning after chain-of-thought supervision achieves the best generalization. Together, these findings highlight the need to improve visual-to-physical grounding and cross-task generalization for MLLMs to reliably interpret physical fields in scientific and engineering workflows.

We introduce MLE-bench, a benchmark for measuring how well AI agents perform at machine learning engineering. To this end, we curate 75 ML engineering-related competitions from Kaggle, creating a diverse set of challenging tasks that test real-world ML engineering skills such as training models, preparing datasets, and running experiments. We establish human baselines for each competition using Kaggle's publicly available leaderboards. We use open-source agent scaffolds to evaluate several frontier language models on our benchmark, finding that the best-performing setup--OpenAI's o1-preview with AIDE scaffolding--achieves at least the level of a Kaggle bronze medal in 16.9% of competitions. In addition to our main results, we investigate various forms of resource scaling for AI agents and the impact of contamination from pre-training. We open-source our benchmark code (github.com/openai/mle-bench/) to facilitate future research in understanding the ML engineering capabilities of AI agents.

The rapid progress in machine learning (ML) has brought forth many large language models (LLMs) that excel in various tasks and areas. These LLMs come with different abilities and costs in terms of computation or pricing. Since the demand for each query can vary, e.g., because of the queried domain or its complexity, defaulting to one LLM in an application is not usually the best choice, whether it is the biggest, priciest, or even the one with the best average test performance. Consequently, picking the right LLM that is both accurate and cost-effective for an application is necessary yet remains a challenge. In this paper, we introduce MetaLLM, a framework that dynamically and intelligently routes each query to the optimal LLM (among several available LLMs) for classification and multi-choice question-answering tasks, achieving significantly improved accuracy and cost-effectiveness. By framing the selection problem as a multi-armed bandit, MetaLLM balances prediction accuracy and cost efficiency under uncertainty. Our experiments, conducted on popular LLM platforms such as OpenAI and Together AI, as well as open-source LLM, showcase MetaLLM's efficacy in real-world scenarios, laying the groundwork for future extensions.

By integrating the perception capabilities of multimodal encoders with the generative power of Large Language Models (LLMs), Multimodal Large Language Models (MLLMs), exemplified by GPT-4V, have achieved great success in various multimodal tasks, pointing toward a promising pathway to artificial general intelligence. Despite this progress, the limited quality of multimodal data, poor performance on many complex downstream tasks, and inadequate evaluation protocols continue to hinder the reliability and broader applicability of MLLMs across diverse domains. Inspired by the human ability to leverage external tools for enhanced reasoning and problem-solving, augmenting MLLMs with external tools (e.g., APIs, expert models, and knowledge bases) offers a promising strategy to overcome these challenges. In this paper, we present a comprehensive survey on leveraging external tools to enhance MLLM performance. Our discussion is structured along four key dimensions about external tools: (1) how they can facilitate the acquisition and annotation of high-quality multimodal data; (2) how they can assist in improving MLLM performance on challenging downstream tasks; (3) how they enable comprehensive and accurate evaluation of MLLMs; (4) the current limitations and future directions of tool-augmented MLLMs. Through this survey, we aim to underscore the transformative potential of external tools in advancing MLLM capabilities, offering a forward-looking perspective on their development and applications. The project page of this paper is publicly available athttps://github.com/Lackel/Awesome-Tools-for-MLLMs.

Strong Artificial Intelligence (Strong AI) or Artificial General Intelligence (AGI) with abstract reasoning ability is the goal of next-generation AI. Recent advancements in Large Language Models (LLMs), along with the emerging field of Multimodal Large Language Models (MLLMs), have demonstrated impressive capabilities across a wide range of multimodal tasks and applications. Particularly, various MLLMs, each with distinct model architectures, training data, and training stages, have been evaluated across a broad range of MLLM benchmarks. These studies have, to varying degrees, revealed different aspects of the current capabilities of MLLMs. However, the reasoning abilities of MLLMs have not been systematically investigated. In this survey, we comprehensively review the existing evaluation protocols of multimodal reasoning, categorize and illustrate the frontiers of MLLMs, introduce recent trends in applications of MLLMs on reasoning-intensive tasks, and finally discuss current practices and future directions. We believe our survey establishes a solid base and sheds light on this important topic, multimodal reasoning.

Large Language Models (LLMs) are often described as being instances of foundation models - that is, models that transfer strongly across various tasks and conditions in few-show or zero-shot manner, while exhibiting scaling laws that predict function improvement when increasing the pre-training scale. These claims of excelling in different functions and tasks rely on measurements taken across various sets of standardized benchmarks showing high scores for such models. We demonstrate here a dramatic breakdown of function and reasoning capabilities of state-of-the-art models trained at the largest available scales which claim strong function, using a simple, short, conventional common sense problem formulated in concise natural language, easily solvable by humans. The breakdown is dramatic, as models also express strong overconfidence in their wrong solutions, while providing often non-sensical "reasoning"-like explanations akin to confabulations to justify and backup the validity of their clearly failed responses, making them sound plausible. Various standard interventions in an attempt to get the right solution, like various type of enhanced prompting, or urging the models to reconsider the wrong solutions again by multi step re-evaluation, fail. We take these initial observations to the scientific and technological community to stimulate urgent re-assessment of the claimed capabilities of current generation of LLMs, Such re-assessment also requires common action to create standardized benchmarks that would allow proper detection of such basic reasoning deficits that obviously manage to remain undiscovered by current state-of-the-art evaluation procedures and benchmarks. Code for reproducing experiments in the paper and raw experiments data can be found at https://github.com/LAION-AI/AIW

Multimodal Large Language Models (MLLMs) have shown impressive abilities in interacting with visual content with myriad potential downstream tasks. However, even though a list of benchmarks has been proposed, the capabilities and limitations of MLLMs are still not comprehensively understood, due to a lack of a standardized and holistic evaluation framework. To this end, we present the first Comprehensive Evaluation Framework (ChEF) that can holistically profile each MLLM and fairly compare different MLLMs. First, we structure ChEF as four modular components, i.e., Scenario as scalable multimodal datasets, Instruction as flexible instruction retrieving formulae, Inferencer as reliable question answering strategies, and Metric as indicative task-specific score functions. Based on them, ChEF facilitates versatile evaluations in a standardized framework, and new evaluations can be built by designing new Recipes (systematic selection of these four components). Notably, current MLLM benchmarks can be readily summarized as recipes of ChEF. Second, we introduce 6 new recipes to quantify competent MLLMs' desired capabilities (or called desiderata, i.e., calibration, in-context learning, instruction following, language performance, hallucination, and robustness) as reliable agents that can perform real-world multimodal interactions. Third, we conduct a large-scale evaluation of 9 prominent MLLMs on 9 scenarios and 6 desiderata. Our evaluation summarized over 20 valuable observations concerning the generalizability of MLLMs across various scenarios and the composite capability of MLLMs required for multimodal interactions. We will publicly release all the detailed implementations for further analysis, as well as an easy-to-use modular toolkit for the integration of new recipes and models, so that ChEF can be a growing evaluation framework for the MLLM community.

Machine learning is a prevalent approach to tame the complexity of design space exploration for domain-specific architectures. Using ML for design space exploration poses challenges. First, it's not straightforward to identify the suitable algorithm from an increasing pool of ML methods. Second, assessing the trade-offs between performance and sample efficiency across these methods is inconclusive. Finally, lack of a holistic framework for fair, reproducible, and objective comparison across these methods hinders progress of adopting ML-aided architecture design space exploration and impedes creating repeatable artifacts. To mitigate these challenges, we introduce ArchGym, an open-source gym and easy-to-extend framework that connects diverse search algorithms to architecture simulators. To demonstrate utility, we evaluate ArchGym across multiple vanilla and domain-specific search algorithms in designing custom memory controller, deep neural network accelerators, and custom SoC for AR/VR workloads, encompassing over 21K experiments. Results suggest that with unlimited samples, ML algorithms are equally favorable to meet user-defined target specification if hyperparameters are tuned; no solution is necessarily better than another (e.g., reinforcement learning vs. Bayesian methods). We coin the term hyperparameter lottery to describe the chance for a search algorithm to find an optimal design provided meticulously selected hyperparameters. The ease of data collection and aggregation in ArchGym facilitates research in ML-aided architecture design space exploration. As a case study, we show this advantage by developing a proxy cost model with an RMSE of 0.61% that offers a 2,000-fold reduction in simulation time. Code and data for ArchGym is available at https://bit.ly/ArchGym.

The rapid advancement in capabilities of large language models (LLMs) raises a pivotal question: How can LLMs accelerate scientific discovery? This work tackles the crucial first stage of research, generating novel hypotheses. While recent work on automated hypothesis generation focuses on multi-agent frameworks and extending test-time compute, none of the approaches effectively incorporate transparency and steerability through a synergistic Human-in-the-loop (HITL) approach. To address this gap, we introduce IRIS: Interactive Research Ideation System, an open-source platform designed for researchers to leverage LLM-assisted scientific ideation. IRIS incorporates innovative features to enhance ideation, including adaptive test-time compute expansion via Monte Carlo Tree Search (MCTS), fine-grained feedback mechanism, and query-based literature synthesis. Designed to empower researchers with greater control and insight throughout the ideation process. We additionally conduct a user study with researchers across diverse disciplines, validating the effectiveness of our system in enhancing ideation. We open-source our code at https://github.com/Anikethh/IRIS-Interactive-Research-Ideation-System

We propose LLM-Interleaved (LLM-I), a flexible and dynamic framework that reframes interleaved image-text generation as a tool-use problem. LLM-I is designed to overcome the "one-tool" bottleneck of current unified models, which are limited to synthetic imagery and struggle with tasks requiring factual grounding or programmatic precision. Our framework empowers a central LLM or MLLM agent to intelligently orchestrate a diverse toolkit of specialized visual tools, including online image search, diffusion-based generation, code execution, and image editing. The agent is trained to select and apply these tools proficiently via a Reinforcement Learning (RL) framework that features a hybrid reward system combining rule-based logic with judgments from LLM and MLLM evaluators. Trained on a diverse new dataset using four different model backbones, LLM-I demonstrates state-of-the-art performance, outperforming existing methods by a large margin across four benchmarks. We also introduce a novel test-time scaling strategy that provides further performance gains. Project Page: https://github.com/ByteDance-BandAI/LLM-I.

Conventional evaluation methods for multimodal LLMs (MLLMs) lack interpretability and are often insufficient to fully disclose significant capability gaps across models. To address this, we introduce AuditDM, an automated framework that actively discovers and rectifies MLLM failure modes by auditing their divergence. AuditDM fine-tunes an MLLM as an auditor via reinforcement learning to generate challenging questions and counterfactual images that maximize disagreement among target models. Once trained, the auditor uncovers diverse, interpretable exemplars that reveal model weaknesses and serve as annotation-free data for rectification. When applied to SoTA models like Gemma-3 and PaliGemma-2, AuditDM discovers more than 20 distinct failure types. Fine-tuning on these discoveries consistently improves all models across 16 benchmarks, and enables a 3B model to surpass its 28B counterpart. Our results suggest that as data scaling hits diminishing returns, targeted model auditing offers an effective path to model diagnosis and improvement.

The field of machine learning (ML) has gained widespread adoption, leading to a significant demand for adapting ML to specific scenarios, which is yet expensive and non-trivial. The predominant approaches towards the automation of solving ML tasks (e.g., AutoML) are often time consuming and hard to understand for human developers. In contrast, though human engineers have the incredible ability to understand tasks and reason about solutions, their experience and knowledge are often sparse and difficult to utilize by quantitative approaches. In this paper, we aim to bridge the gap between machine intelligence and human knowledge by introducing a novel framework MLCopilot, which leverages the state-of-the-art LLMs to develop ML solutions for novel tasks. We showcase the possibility of extending the capability of LLMs to comprehend structured inputs and perform thorough reasoning for solving novel ML tasks. And we find that, after some dedicated design, the LLM can (i) observe from the existing experiences of ML tasks and (ii) reason effectively to deliver promising results for new tasks. The solution generated can be used directly to achieve high levels of competitiveness.

We introduce InternVL3, a significant advancement in the InternVL series featuring a native multimodal pre-training paradigm. Rather than adapting a text-only large language model (LLM) into a multimodal large language model (MLLM) that supports visual inputs, InternVL3 jointly acquires multimodal and linguistic capabilities from both diverse multimodal data and pure-text corpora during a single pre-training stage. This unified training paradigm effectively addresses the complexities and alignment challenges commonly encountered in conventional post-hoc training pipelines for MLLMs. To further improve performance and scalability, InternVL3 incorporates variable visual position encoding (V2PE) to support extended multimodal contexts, employs advanced post-training techniques such as supervised fine-tuning (SFT) and mixed preference optimization (MPO), and adopts test-time scaling strategies alongside an optimized training infrastructure. Extensive empirical evaluations demonstrate that InternVL3 delivers superior performance across a wide range of multi-modal tasks. In particular, InternVL3-78B achieves a score of 72.2 on the MMMU benchmark, setting a new state-of-the-art among open-source MLLMs. Its capabilities remain highly competitive with leading proprietary models, including ChatGPT-4o, Claude 3.5 Sonnet, and Gemini 2.5 Pro, while also maintaining strong pure-language proficiency. In pursuit of open-science principles, we will publicly release both the training data and model weights to foster further research and development in next-generation MLLMs.

Linux kernel is a huge code base with enormous number of subsystems and possible configuration options that results in unmanageable complexity of elaborating an efficient configuration. Machine Learning (ML) is approach/area of learning from data, finding patterns, and making predictions without implementing algorithms by developers that can introduce a self-evolving capability in Linux kernel. However, introduction of ML approaches in Linux kernel is not easy way because there is no direct use of floating-point operations (FPU) in kernel space and, potentially, ML models can be a reason of significant performance degradation in Linux kernel. Paper suggests the ML infrastructure architecture in Linux kernel that can solve the declared problem and introduce of employing ML models in kernel space. Suggested approach of kernel ML library has been implemented as Proof Of Concept (PoC) project with the goal to demonstrate feasibility of the suggestion and to design the interface of interaction the kernel-space ML model proxy and the ML model user-space thread.

Predicting the answer to interventional ``what if'' questions --- the outcome of an action never taken --- requires a mechanistic, causal model, not a curve fit; and learning such a model requires experiments, because passive data leaves its mechanisms unidentified. Experiments are expensive, so the central problem is data efficiency. We present the Model Discovery Agent (MDA), which couples a large language model (LLM), used as a proposer of candidate structures, with standard Bayesian machinery --- sequential Monte Carlo (SMC) for parameter and structure posteriors, simulation-based inference (SBI) for intractable likelihoods, and value-of-information (VoI) for experiment design --- to discover latent mechanistic world models from few interventions. MDA operates in the M-open setting: when the truth lies outside the current hypothesis class, a predictive check flags the inadequacy and the proposer expands the hypothesis space with a new model whose parameters are then identified by designed experiments. We show that discovery and design reinforce: the design step identifies the mechanism the discovery step proposes, and the identified mechanism improves predictions, enabling further discoveries from the remaining unexplained residuals. On three different benchmarks --- covering physics (\DPbench, wiemann2026discoverphysics), chemistry (\CHEMbench, kabra2026autoscilab) and biology (\HHbench, a new partially observed single-neuron electrophysiology benchmark we create) --- we show that MDA sets a new SOTA in terms of data-efficient model learning and reliable interventional prediction ability.

Multimodal Large Language Models (MLLMs) have shown significant promise in various applications, leading to broad interest from researchers and practitioners alike. However, a comprehensive evaluation of their long-context capabilities remains underexplored. To address these gaps, we introduce the MultiModal Needle-in-a-haystack (MMNeedle) benchmark, specifically designed to assess the long-context capabilities of MLLMs. Besides multi-image input, we employ image stitching to further increase the input context length, and develop a protocol to automatically generate labels for sub-image level retrieval. Essentially, MMNeedle evaluates MLLMs by stress-testing their capability to locate a target sub-image (needle) within a set of images (haystack) based on textual instructions and descriptions of image contents. This setup necessitates an advanced understanding of extensive visual contexts and effective information retrieval within long-context image inputs. With this benchmark, we evaluate state-of-the-art MLLMs, encompassing both API-based and open-source models. The findings reveal that GPT-4o consistently surpasses other models in long-context scenarios, but suffers from hallucination problems in negative samples, i.e., when needles are not in the haystacks. Our comprehensive long-context evaluation of MLLMs also sheds lights on the considerable performance gap between API-based and open-source models. All the code, data, and instructions required to reproduce the main results are available at https://github.com/Wang-ML-Lab/multimodal-needle-in-a-haystack.

The rise of large language models (LLMs) has created a significant disparity: industrial research labs with their computational resources, expert teams, and advanced infrastructures, can effectively fine-tune LLMs, while individual developers and small organizations face barriers due to limited resources. In this paper, we aim to bridge this gap by presenting a comprehensive study on supervised fine-tuning of LLMs using instruction-tuning datasets spanning diverse knowledge domains and skills. We focus on small-sized LLMs (3B to 7B parameters) for their cost-efficiency and accessibility. We explore various training configurations and strategies across four open-source pre-trained models. We provide detailed documentation of these configurations, revealing findings that challenge several common training practices, including hyperparameter recommendations from TULU and phased training recommended by Orca. Key insights from our work include: (i) larger batch sizes paired with lower learning rates lead to improved model performance on benchmarks such as MMLU, MTBench, and Open LLM Leaderboard; (ii) early-stage training dynamics, such as lower gradient norms and higher loss values, are strong indicators of better final model performance, enabling early termination of sub-optimal runs and significant computational savings; (iii) through a thorough exploration of hyperparameters like warmup steps and learning rate schedules, we provide guidance for practitioners and find that certain simplifications do not compromise performance; and (iv) we observed no significant difference in performance between phased and stacked training strategies, but stacked training is simpler and more sample efficient. With these findings holding robustly across datasets and models, we hope this study serves as a guide for practitioners fine-tuning small LLMs and promotes a more inclusive environment for LLM research.

Developmental psychologists have spent decades devising experiments to test the intelligence and knowledge of infants and children, tracing the origin of crucial concepts and capacities. Moreover, experimental techniques in developmental psychology have been carefully designed to discriminate the cognitive capacities that underlie particular behaviors. We propose that using classical experiments from child development is a particularly effective way to probe the computational abilities of AI models, in general, and LLMs in particular. First, the methodological techniques of developmental psychology, such as the use of novel stimuli to control for past experience or control conditions to determine whether children are using simple associations, can be equally helpful for assessing the capacities of LLMs. In parallel, testing LLMs in this way can tell us whether the information that is encoded in text is sufficient to enable particular responses, or whether those responses depend on other kinds of information, such as information from exploration of the physical world. In this work we adapt classical developmental experiments to evaluate the capabilities of LaMDA, a large language model from Google. We propose a novel LLM Response Score (LRS) metric which can be used to evaluate other language models, such as GPT. We find that LaMDA generates appropriate responses that are similar to those of children in experiments involving social understanding, perhaps providing evidence that knowledge of these domains is discovered through language. On the other hand, LaMDA's responses in early object and action understanding, theory of mind, and especially causal reasoning tasks are very different from those of young children, perhaps showing that these domains require more real-world, self-initiated exploration and cannot simply be learned from patterns in language input.

We introduce InternVL 2.5, an advanced multimodal large language model (MLLM) series that builds upon InternVL 2.0, maintaining its core model architecture while introducing significant enhancements in training and testing strategies as well as data quality. In this work, we delve into the relationship between model scaling and performance, systematically exploring the performance trends in vision encoders, language models, dataset sizes, and test-time configurations. Through extensive evaluations on a wide range of benchmarks, including multi-discipline reasoning, document understanding, multi-image / video understanding, real-world comprehension, multimodal hallucination detection, visual grounding, multilingual capabilities, and pure language processing, InternVL 2.5 exhibits competitive performance, rivaling leading commercial models such as GPT-4o and Claude-3.5-Sonnet. Notably, our model is the first open-source MLLMs to surpass 70% on the MMMU benchmark, achieving a 3.7-point improvement through Chain-of-Thought (CoT) reasoning and showcasing strong potential for test-time scaling. We hope this model contributes to the open-source community by setting new standards for developing and applying multimodal AI systems. HuggingFace demo see https://huggingface.co/spaces/OpenGVLab/InternVL

Test-time scaling has enabled LLMs to solve increasingly complex reasoning, discovery, and optimization tasks. However, existing approaches often gather observations while seeking evidence for current hypotheses, then generate new hypotheses conditioned on those hypotheses and their associated evidence. This couples observation discovery to existing hypotheses, favoring local refinements over exploration of unknown hypotheses regions. Inspired by the hypothetico-deductive method (Hempel, 1945) and dual-space models of scientific discovery (Klahr & Dunbar, 1988), we introduce SHELDON, a scientific reasoning harness that separately represents and jointly explores hypothesis and observation spaces. By actively seeking new observations along with new hypotheses, SHELDON can discover observations that its current hypotheses do not explain. These unexplained observations expose gaps in its understanding, motivate new investigations, and guide the generation of hypotheses beyond refinements of existing ones. Across diagnosis, abstract reasoning, and optimization benchmarks, SHELDON outperforms evaluated baselines by up to 26.7 points. Additional analysis shows that SHELDON generates up to 4.5x more novel solutions.

Large language models (LLMs) are increasingly applied to scientific research, yet prevailing science benchmarks probe decontextualized knowledge and overlook the iterative reasoning, hypothesis generation, and observation interpretation that drive scientific discovery. We introduce a scenario-grounded benchmark that evaluates LLMs across biology, chemistry, materials, and physics, where domain experts define research projects of genuine interest and decompose them into modular research scenarios from which vetted questions are sampled. The framework assesses models at two levels: (i) question-level accuracy on scenario-tied items and (ii) project-level performance, where models must propose testable hypotheses, design simulations or experiments, and interpret results. Applying this two-phase scientific discovery evaluation (SDE) framework to state-of-the-art LLMs reveals a consistent performance gap relative to general science benchmarks, diminishing return of scaling up model sizes and reasoning, and systematic weaknesses shared across top-tier models from different providers. Large performance variation in research scenarios leads to changing choices of the best performing model on scientific discovery projects evaluated, suggesting all current LLMs are distant to general scientific "superintelligence". Nevertheless, LLMs already demonstrate promise in a great variety of scientific discovery projects, including cases where constituent scenario scores are low, highlighting the role of guided exploration and serendipity in discovery. This SDE framework offers a reproducible benchmark for discovery-relevant evaluation of LLMs and charts practical paths to advance their development toward scientific discovery.

While large language models (LLMs) are still being adopted to new domains and utilized in novel applications, we are experiencing an influx of the new generation of foundation models, namely multi-modal large language models (MLLMs). These models integrate verbal and visual information, opening new possibilities to demonstrate more complex reasoning abilities at the intersection of the two modalities. However, despite the revolutionizing prospect of MLLMs, our understanding of their reasoning abilities is limited. In this study, we assess the nonverbal abstract reasoning abilities of open-source and closed-source MLLMs using variations of Raven's Progressive Matrices. Our experiments expose the difficulty of solving such problems while showcasing the immense gap between open-source and closed-source models. We also reveal critical shortcomings with individual visual and textual modules, subjecting the models to low-performance ceilings. Finally, to improve MLLMs' performance, we experiment with various methods, such as Chain-of-Thought prompting, resulting in a significant (up to 100%) boost in performance.

Multimodal Large Language Models (MLLMs) are set to transform how machines process and generate human-like responses by integrating diverse modalities such as text, images, and code. Yet, effectively harnessing their capabilities hinges on optimal prompt engineering. We present a comprehensive experimental evaluation of seven prompt engineering methods applied to 13 open-source MLLMs over 24 tasks spanning Reasoning and Compositionality, Multimodal Understanding and Alignment, Complex Code Generation and Execution, and Knowledge Retrieval and Integration. Our approach stratifies models by parameter count into Small (<4B), Medium (4B-10B), and Large (>10B) categories and compares prompting techniques including Zero-Shot, One-Shot, Few-Shot, Chain-of-Thought, Analogical, Generated Knowledge, and Tree-of-Thought. While Large MLLMs excel in structured tasks such as code generation, achieving accuracies up to 96.88% under Few-Shot prompting, all models struggle with complex reasoning and abstract understanding, often yielding accuracies below 60% and high hallucination rates. Structured reasoning prompts frequently increased hallucination up to 75% in small models and led to longer response times (over 20 seconds in Large MLLMs), while simpler prompting methods provided more concise and efficient outputs. No single prompting method uniformly optimises all task types. Instead, adaptive strategies combining example-based guidance with selective structured reasoning are essential to enhance robustness, efficiency, and factual accuracy. Our findings offer practical recommendations for prompt engineering and support more reliable deployment of MLLMs across applications including AI-assisted coding, knowledge retrieval, and multimodal content understanding.

We identify the task of measuring data to quantitatively characterize the composition of machine learning data and datasets. Similar to an object's height, width, and volume, data measurements quantify different attributes of data along common dimensions that support comparison. Several lines of research have proposed what we refer to as measurements, with differing terminology; we bring some of this work together, particularly in fields of computer vision and language, and build from it to motivate measuring data as a critical component of responsible AI development. Measuring data aids in systematically building and analyzing machine learning (ML) data towards specific goals and gaining better control of what modern ML systems will learn. We conclude with a discussion of the many avenues of future work, the limitations of data measurements, and how to leverage these measurement approaches in research and practice.

Multimodal Large Language Models (MLLMs) have gained significant attention recently, showing remarkable potential in artificial general intelligence. However, assessing the utility of MLLMs presents considerable challenges, primarily due to the absence of multimodal benchmarks that align with human preferences. Drawing inspiration from the concept of LLM-as-a-Judge within LLMs, this paper introduces a novel benchmark, termed MLLM-as-a-Judge, to assess the ability of MLLMs in assisting judges across diverse modalities, encompassing three distinct tasks: Scoring Evaluation, Pair Comparison, and Batch Ranking. Our study reveals that, while MLLMs demonstrate remarkable human-like discernment in Pair Comparison, there is a significant divergence from human preferences in Scoring Evaluation and Batch Ranking. Furthermore, a closer examination reveals persistent challenges in the judgment capacities of LLMs, including diverse biases, hallucinatory responses, and inconsistencies in judgment, even in advanced models such as GPT-4V. These findings emphasize the pressing need for enhancements and further research efforts to be undertaken before regarding MLLMs as fully reliable evaluators. In light of this, we advocate for additional efforts dedicated to supporting the continuous development within the domain of MLLM functioning as judges. The code and dataset are publicly available at our project homepage: https://mllm-judge.github.io/.

Clinical diagnosis is critical in medical practice, typically requiring a continuous and evolving process that includes primary diagnosis, differential diagnosis, and final diagnosis. However, most existing clinical diagnostic tasks are single-step processes, which does not align with the complex multi-step diagnostic procedures found in real-world clinical settings. In this paper, we propose a multi-step diagnostic task and annotate a clinical diagnostic dataset (MSDiagnosis). This dataset includes primary diagnosis, differential diagnosis, and final diagnosis questions. Additionally, we propose a novel and effective framework. This framework combines forward inference, backward inference, reflection, and refinement, enabling the LLM to self-evaluate and adjust its diagnostic results. To assess the effectiveness of our proposed method, we design and conduct extensive experiments. The experimental results demonstrate the effectiveness of the proposed method. We also provide a comprehensive experimental analysis and suggest future research directions for this task.

We consider the problem of few-shot spoken word classification in a setting where a model is incrementally introduced to new word classes. This would occur in a user-defined keyword system where new words can be added as the system is used. In such a continual learning scenario, a model might start to misclassify earlier words as newer classes are added, i.e. catastrophic forgetting. To address this, we propose an extension to model-agnostic meta-learning (MAML): each inner learning loop, where a model "learns how to learn'' new classes, ends with a single gradient update using stored templates from all the classes that the model has already seen (one template per class). We compare this method to OML (another extension of MAML) in few-shot isolated-word classification experiments on Google Commands and FACC. Our method consistently outperforms OML in experiments where the number of shots and the final number of classes are varied.

Hypothesis ranking is a crucial component of automated scientific discovery, particularly in natural sciences where wet-lab experiments are costly and throughput-limited. Existing approaches focus on pre-experiment ranking, relying solely on large language model's internal reasoning without incorporating empirical outcomes from experiments. We introduce the task of experiment-guided ranking, which aims to prioritize candidate hypotheses based on the results of previously tested ones. However, developing such strategies is challenging due to the impracticality of repeatedly conducting real experiments in natural science domains. To address this, we propose a simulator grounded in three domain-informed assumptions, modeling hypothesis performance as a function of similarity to a known ground truth hypothesis, perturbed by noise. We curate a dataset of 124 chemistry hypotheses with experimentally reported outcomes to validate the simulator. Building on this simulator, we develop a pseudo experiment-guided ranking method that clusters hypotheses by shared functional characteristics and prioritizes candidates based on insights derived from simulated experimental feedback. Experiments show that our method outperforms pre-experiment baselines and strong ablations.

Large language models are emerging as powerful tools for scientific law discovery, a foundational challenge in AI-driven science. However, existing benchmarks for this task suffer from a fundamental methodological trilemma, forcing a trade-off between scientific relevance, scalability, and resistance to memorization. Furthermore, they oversimplify discovery as static function fitting, failing to capture the authentic scientific process of uncovering embedded laws through the interactive exploration of complex model systems. To address these critical gaps, we introduce NewtonBench, a benchmark comprising 324 scientific law discovery tasks across 12 physics domains. Our design mitigates the evaluation trilemma by using metaphysical shifts - systematic alterations of canonical laws - to generate a vast suite of problems that are scalable, scientifically relevant, and memorization-resistant. Moreover, we elevate the evaluation from static function fitting to interactive model discovery, requiring agents to experimentally probe simulated complex systems to uncover hidden principles. Our extensive experiment reveals a clear but fragile capability for discovery in frontier LLMs: this ability degrades precipitously with increasing system complexity and exhibits extreme sensitivity to observational noise. Notably, we uncover a paradoxical effect of tool assistance: providing a code interpreter can hinder more capable models by inducing a premature shift from exploration to exploitation, causing them to satisfice on suboptimal solutions. These results demonstrate that robust, generalizable discovery in complex, interactive environments remains the core challenge. By providing a scalable, robust, and scientifically authentic testbed, NewtonBench offers a crucial tool for measuring true progress and guiding the development of next-generation AI agents capable of genuine scientific discovery.

In this paper, we present empirical evidence of skills and directed exploration emerging from a simple RL algorithm long before any successful trials are observed. For example, in a manipulation task, the agent is given a single observation of the goal state and learns skills, first for moving its end-effector, then for pushing the block, and finally for picking up and placing the block. These skills emerge before the agent has ever successfully placed the block at the goal location and without the aid of any reward functions, demonstrations, or manually-specified distance metrics. Once the agent has learned to reach the goal state reliably, exploration is reduced. Implementing our method involves a simple modification of prior work and does not require density estimates, ensembles, or any additional hyperparameters. Intuitively, the proposed method seems like it should be terrible at exploration, and we lack a clear theoretical understanding of why it works so effectively, though our experiments provide some hints.

Machine learning models, such as neural networks, decision trees, random forests, and gradient boosting machines, accept a feature vector, and provide a prediction. These models learn in a supervised fashion where we provide feature vectors mapped to the expected output. It is common practice to engineer new features from the provided feature set. Such engineered features will either augment or replace portions of the existing feature vector. These engineered features are essentially calculated fields based on the values of the other features. Engineering such features is primarily a manual, time-consuming task. Additionally, each type of model will respond differently to different kinds of engineered features. This paper reports empirical research to demonstrate what kinds of engineered features are best suited to various machine learning model types. We provide this recommendation by generating several datasets that we designed to benefit from a particular type of engineered feature. The experiment demonstrates to what degree the machine learning model can synthesize the needed feature on its own. If a model can synthesize a planned feature, it is not necessary to provide that feature. The research demonstrated that the studied models do indeed perform differently with various types of engineered features.

Large language model (LLM) agents have demonstrated remarkable potential in advancing scientific discovery. However, their capability in the fundamental yet crucial task of reproducing code from research papers, especially in the NLP domain, remains underexplored. This task includes unique complex reasoning challenges in the intellectual synthesis of abstract concepts and the comprehension of code repositories with interdependent files. Motivated by this gap, we present LMR-BENCH, a benchmark designed to systematically evaluate the capability of LLM agents on code reproduction from Language Modeling Research. It consists of 28 code reproduction tasks derived from 23 research papers published in top-tier NLP venues over the past five years, spanning nine fundamental categories. Models are provided with a research paper, a code repository containing one or more masked functions, and instructions for implementing these functions. We conduct extensive experiments in standard prompting and LLM agent settings with state-of-the-art LLMs, evaluating the accuracy of unit tests and performing LLM-based evaluation of code correctness. Experimental results reveal that even the most advanced models still exhibit persistent limitations in scientific reasoning and code synthesis, highlighting critical gaps in LLM agents' ability to autonomously reproduce scientific research

We introduce a new framework for sample-efficient model evaluation that we call active testing. While approaches like active learning reduce the number of labels needed for model training, existing literature largely ignores the cost of labeling test data, typically unrealistically assuming large test sets for model evaluation. This creates a disconnect to real applications, where test labels are important and just as expensive, e.g. for optimizing hyperparameters. Active testing addresses this by carefully selecting the test points to label, ensuring model evaluation is sample-efficient. To this end, we derive theoretically-grounded and intuitive acquisition strategies that are specifically tailored to the goals of active testing, noting these are distinct to those of active learning. As actively selecting labels introduces a bias; we further show how to remove this bias while reducing the variance of the estimator at the same time. Active testing is easy to implement and can be applied to any supervised machine learning method. We demonstrate its effectiveness on models including WideResNets and Gaussian processes on datasets including Fashion-MNIST and CIFAR-100.

Multimodal large language models (MLLMs) have demonstrated remarkable capabilities in vision-language answering tasks. Despite their strengths, these models often encounter challenges in achieving complex reasoning tasks such as mathematical problem-solving. Previous works have focused on fine-tuning on specialized mathematical datasets. However, these datasets are typically distilled directly from teacher models, which capture only static reasoning patterns and leaving substantial gaps compared to student models. This reliance on fixed teacher-derived datasets not only restricts the model's ability to adapt to novel or more intricate questions that extend beyond the confines of the training data, but also lacks the iterative depth needed for robust generalization. To overcome these limitations, we propose \method, a Mathematical Self-Evolving framework for MLLMs. In contrast to traditional one-shot fine-tuning paradigms, \method iteratively refines the model through cycles of inference, reflection, and reward-based feedback. Specifically, we leverage iterative fine-tuning by incorporating correct reasoning paths derived from previous-stage inference and integrating reflections from a specialized Outcome Reward Model (ORM). To verify the effectiveness of \method, we evaluate it on a suite of challenging benchmarks, demonstrating significant performance gains over backbone models. Notably, our experimental results on MathVL-test surpass the leading open-source multimodal mathematical reasoning model QVQ. Our code and models are available at https://zheny2751\allowbreak-dotcom.github.io/\allowbreak MathSE.github.io/.

Decentralised Machine Learning (DML) enables collaborative machine learning without centralised input data. Federated Learning (FL) and Edge Inference are examples of DML. While tools for DML (especially FL) are starting to flourish, many are not flexible and portable enough to experiment with novel processors (e.g., RISC-V), non-fully connected network topologies, and asynchronous collaboration schemes. We overcome these limitations via a domain-specific language allowing us to map DML schemes to an underlying middleware, i.e. the FastFlow parallel programming library. We experiment with it by generating different working DML schemes on x86-64 and ARM platforms and an emerging RISC-V one. We characterise the performance and energy efficiency of the presented schemes and systems. As a byproduct, we introduce a RISC-V porting of the PyTorch framework, the first publicly available to our knowledge.

Multi-modal Large Language Models (MLLMs) are increasingly prominent in the field of artificial intelligence. These models not only excel in traditional vision-language tasks but also demonstrate impressive performance in contemporary multi-modal benchmarks. Although many of these benchmarks attempt to holistically evaluate MLLMs, they typically concentrate on basic reasoning tasks, often yielding only simple yes/no or multi-choice responses. These methods naturally lead to confusion and difficulties in conclusively determining the reasoning capabilities of MLLMs. To mitigate this issue, we manually curate a benchmark dataset specifically designed for MLLMs, with a focus on complex reasoning tasks. Our benchmark comprises three key reasoning categories: deductive, abductive, and analogical reasoning. The queries in our dataset are intentionally constructed to engage the reasoning capabilities of MLLMs in the process of generating answers. For a fair comparison across various MLLMs, we incorporate intermediate reasoning steps into our evaluation criteria. In instances where an MLLM is unable to produce a definitive answer, its reasoning ability is evaluated by requesting intermediate reasoning steps. If these steps align with our manual annotations, appropriate scores are assigned. This evaluation scheme resembles methods commonly used in human assessments, such as exams or assignments, and represents what we consider a more effective assessment technique compared with existing benchmarks. We evaluate a selection of representative MLLMs using this rigorously developed open-ended multi-step elaborate reasoning benchmark, designed to challenge and accurately measure their reasoning capabilities. The code and data will be released at https://core-mm.github.io/

A common and effective means for improving language model capabilities involves finetuning a ``student'' language model's parameters on generations from a more proficient ``teacher'' model. Termed ``synthetic data'', these generations are often produced before any student finetuning, but some work has considered generating new synthetic samples as training progresses. This paper studies and advocates for the latter case, where data are generated in an iterative, closed-loop fashion that is guided by the current state of the student model. For a fixed budget of generated samples, or a budget in terms of compute spent querying a teacher, we show that this curation of finetuning data affords improved student performance over static generation. Further, while there have been several LLM-specific methods proposed that operate in this regime, we find that simple, inexpensive selection criteria from the active learning literature tend to be most performant. We validate these claims across four mathematical and logical reasoning datasets using four different small language models.

Multi-modal Large Language Models (MLLMs) are increasingly prominent in the field of artificial intelligence. Visual instruction fine-tuning (IFT) is a vital process for aligning MLLMs' output with user's intentions. High-quality and diversified instruction following data is the key to this fine-tuning process. Recent studies propose to construct visual IFT datasets through a multifaceted approach: transforming existing datasets with rule-based templates, employing GPT-4 for rewriting annotations, and utilizing GPT-4V for visual dataset pseudo-labeling. LLaVA-1.5 adopted similar approach and construct LLaVA-mix-665k, which is one of the simplest, most widely used, yet most effective IFT datasets today. Notably, when properly fine-tuned with this dataset, MLLMs can achieve state-of-the-art performance on several benchmarks. However, we noticed that models trained with this dataset often struggle to follow user instructions properly in multi-round dialog. In addition, tradition caption and VQA evaluation benchmarks, with their closed-form evaluation structure, are not fully equipped to assess the capabilities of modern open-ended generative MLLMs. This problem is not unique to the LLaVA-mix-665k dataset, but may be a potential issue in all IFT datasets constructed from image captioning or VQA sources, though the extent of this issue may vary. We argue that datasets with diverse and high-quality detailed instruction following annotations are essential and adequate for MLLMs IFT. In this work, we establish a new IFT dataset, with images sourced from the COCO dataset along with more diverse instructions. Our experiments show that when fine-tuned with out proposed dataset, MLLMs achieve better performance on open-ended evaluation benchmarks in both single-round and multi-round dialog setting.

Recently, the astonishing performance of large language models (LLMs) in natural language comprehension and generation tasks triggered lots of exploration of using them as central controllers to build agent systems. Multiple studies focus on bridging the LLMs to external tools to extend the application scenarios. However, the current LLMs' perceiving tool-use ability is limited to a single text query, which may result in ambiguity in understanding the users' real intentions. LLMs are expected to eliminate that by perceiving the visual- or auditory-grounded instructions' information. Therefore, in this paper, we propose MLLM-Tool, a system incorporating open-source LLMs and multi-modal encoders so that the learnt LLMs can be conscious of multi-modal input instruction and then select the function-matched tool correctly. To facilitate the evaluation of the model's capability, we collect a dataset featured by consisting of multi-modal input tools from HuggingFace. Another important feature of our dataset is that our dataset also contains multiple potential choices for the same instruction due to the existence of identical functions and synonymous functions, which provides more potential solutions for the same query. The experiments reveal that our MLLM-Tool is capable of recommending appropriate tools for multi-modal instructions. Codes and data are available at https://github.com/MLLM-Tool/MLLM-Tool.

Hypothesis generation is a fundamental step in scientific discovery, yet it is increasingly challenged by information overload and disciplinary fragmentation. Recent advances in Large Language Models (LLMs) have sparked growing interest in their potential to enhance and automate this process. This paper presents a comprehensive survey of hypothesis generation with LLMs by (i) reviewing existing methods, from simple prompting techniques to more complex frameworks, and proposing a taxonomy that categorizes these approaches; (ii) analyzing techniques for improving hypothesis quality, such as novelty boosting and structured reasoning; (iii) providing an overview of evaluation strategies; and (iv) discussing key challenges and future directions, including multimodal integration and human-AI collaboration. Our survey aims to serve as a reference for researchers exploring LLMs for hypothesis generation.

The success of Large Language Models (LLM) has led researchers to explore Multimodal Large Language Models (MLLM) for unified visual and linguistic understanding. However, the increasing model size and computational complexity of MLLM limit their use in resource-constrained environments. Small-scale MLLM (s-MLLM) aims to retain the capabilities of the large-scale model (l-MLLM) while reducing computational demands, but resulting in a significant decline in performance. To address the aforementioned issues, we propose a novel LLaVA-KD framework to transfer knowledge from l-MLLM to s-MLLM. Specifically, we introduce Multimodal Distillation (MDist) to minimize the divergence between the visual-textual output distributions of l-MLLM and s-MLLM, and Relation Distillation (RDist) to transfer l-MLLM's ability to model correlations between visual features. Additionally, we propose a three-stage training scheme to fully exploit the potential of s-MLLM: 1) Distilled Pre-Training to align visual-textual representations, 2) Supervised Fine-Tuning to equip the model with multimodal understanding, and 3) Distilled Fine-Tuning to further transfer l-MLLM capabilities. Our approach significantly improves performance without altering the small model's architecture. Extensive experiments and ablation studies validate the effectiveness of each proposed component. Code will be available at https://github.com/caiyuxuan1120/LLaVA-KD.

We present MM1.5, a new family of multimodal large language models (MLLMs) designed to enhance capabilities in text-rich image understanding, visual referring and grounding, and multi-image reasoning. Building upon the MM1 architecture, MM1.5 adopts a data-centric approach to model training, systematically exploring the impact of diverse data mixtures across the entire model training lifecycle. This includes high-quality OCR data and synthetic captions for continual pre-training, as well as an optimized visual instruction-tuning data mixture for supervised fine-tuning. Our models range from 1B to 30B parameters, encompassing both dense and mixture-of-experts (MoE) variants, and demonstrate that careful data curation and training strategies can yield strong performance even at small scales (1B and 3B). Additionally, we introduce two specialized variants: MM1.5-Video, designed for video understanding, and MM1.5-UI, tailored for mobile UI understanding. Through extensive empirical studies and ablations, we provide detailed insights into the training processes and decisions that inform our final designs, offering valuable guidance for future research in MLLM development.