Botao Yu

Xiang Yue, Yuansheng Ni, Kai Zhang et al. · microsoft-research, princeton

We introduce MMMU: a new benchmark designed to evaluate multimodal models on massive multi-discipline tasks demanding college-level subject knowledge and deliberate reasoning. MMMU includes 11.5K meticulously collected multimodal questions from college exams, quizzes, and textbooks, covering six core disciplines: Art & Design, Business, Science, Health & Medicine, Humanities & Social Science, and Tech & Engineering. These questions span 30 subjects and 183 subfields, comprising 30 highly heterogeneous image types, such as charts, diagrams, maps, tables, music sheets, and chemical structures. Unlike existing benchmarks, MMMU focuses on advanced perception and reasoning with domain-specific knowledge, challenging models to perform tasks akin to those faced by experts. The evaluation of 14 open-source LMMs as well as the proprietary GPT-4V(ision) and Gemini highlights the substantial challenges posed by MMMU. Even the advanced GPT-4V and Gemini Ultra only achieve accuracies of 56% and 59% respectively, indicating significant room for improvement. We believe MMMU will stimulate the community to build next-generation multimodal foundation models towards expert artificial general intelligence.

Botao Yu, Peiling Lu, Rui Wang et al. · microsoft-research

Symbolic music generation aims to generate music scores automatically. A recent trend is to use Transformer or its variants in music generation, which is, however, suboptimal, because the full attention cannot efficiently model the typically long music sequences (e.g., over 10,000 tokens), and the existing models have shortcomings in generating musical repetition structures. In this paper, we propose Museformer, a Transformer with a novel fine- and coarse-grained attention for music generation. Specifically, with the fine-grained attention, a token of a specific bar directly attends to all the tokens of the bars that are most relevant to music structures (e.g., the previous 1st, 2nd, 4th and 8th bars, selected via similarity statistics); with the coarse-grained attention, a token only attends to the summarization of the other bars rather than each token of them so as to reduce the computational cost. The advantages are two-fold. First, it can capture both music structure-related correlations via the fine-grained attention, and other contextual information via the coarse-grained attention. Second, it is efficient and can model over 3X longer music sequences compared to its full-attention counterpart. Both objective and subjective experimental results demonstrate its ability to generate long music sequences with high quality and better structures.

Xiang Yue, Tianyu Zheng, Yuansheng Ni et al. · microsoft-research

This paper introduces MMMU-Pro, a robust version of the Massive Multi-discipline Multimodal Understanding and Reasoning (MMMU) benchmark. MMMU-Pro rigorously assesses multimodal models' true understanding and reasoning capabilities through a three-step process based on MMMU: (1) filtering out questions answerable by text-only models, (2) augmenting candidate options, and (3) introducing a vision-only input setting where questions are embedded within images. This setting challenges AI to truly "see" and "read" simultaneously, testing a fundamental human cognitive skill of seamlessly integrating visual and textual information. Results show that model performance is substantially lower on MMMU-Pro than on MMMU, ranging from 16.8% to 26.9% across models. We explore the impact of OCR prompts and Chain of Thought (CoT) reasoning, finding that OCR prompts have minimal effect while CoT generally improves performance. MMMU-Pro provides a more rigorous evaluation tool, closely mimicking real-world scenarios and offering valuable directions for future research in multimodal AI.

Peiling Lu, Xu Tan, Botao Yu et al. · microsoft-research

Human usually composes music by organizing elements according to the musical form to express music ideas. However, for neural network-based music generation, it is difficult to do so due to the lack of labelled data on musical form. In this paper, we develop MeloForm, a system that generates melody with musical form using expert systems and neural networks. Specifically, 1) we design an expert system to generate a melody by developing musical elements from motifs to phrases then to sections with repetitions and variations according to pre-given musical form; 2) considering the generated melody is lack of musical richness, we design a Transformer based refinement model to improve the melody without changing its musical form. MeloForm enjoys the advantages of precise musical form control by expert systems and musical richness learning via neural models. Both subjective and objective experimental evaluations demonstrate that MeloForm generates melodies with precise musical form control with 97.79% accuracy, and outperforms baseline systems in terms of subjective evaluation score by 0.75, 0.50, 0.86 and 0.89 in structure, thematic, richness and overall quality, without any labelled musical form data. Besides, MeloForm can support various kinds of forms, such as verse and chorus form, rondo form, variational form, sonata form, etc.

Chenfei Kang, Peiling Lu, Botao Yu et al.

Music is used to convey emotions, and thus generating emotional music is important in automatic music generation. Previous work on emotional music generation directly uses annotated emotion labels as control signals, which suffers from subjective bias: different people may annotate different emotions on the same music, and one person may feel different emotions under different situations. Therefore, directly mapping emotion labels to music sequences in an end-to-end way would confuse the learning process and hinder the model from generating music with general emotions. In this paper, we propose EmoGen, an emotional music generation system that leverages a set of emotion-related music attributes as the bridge between emotion and music, and divides the generation into two stages: emotion-to-attribute mapping with supervised clustering, and attribute-to-music generation with self-supervised learning. Both stages are beneficial: in the first stage, the attribute values around the clustering center represent the general emotions of these samples, which help eliminate the impacts of the subjective bias of emotion labels; in the second stage, the generation is completely disentangled from emotion labels and thus free from the subjective bias. Both subjective and objective evaluations show that EmoGen outperforms previous methods on emotion control accuracy and music quality respectively, which demonstrate our superiority in generating emotional music. Music samples generated by EmoGen are available via this link:https://ai-muzic.github.io/emogen/, and the code is available at this link:https://github.com/microsoft/muzic/.

Zhangde Song, Jieyu Lu, Yuanqi Du et al.

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.

Botao Yu, Frazier N. Baker, Ziqi Chen et al.

Chemistry plays a crucial role in many domains, such as drug discovery and material science. While large language models (LLMs) such as GPT-4 exhibit remarkable capabilities on natural language processing tasks, existing research indicates that their performance on chemistry tasks is discouragingly low. In this paper, however, we demonstrate that our developed LLMs can achieve very strong results on a comprehensive set of chemistry tasks, outperforming the most advanced GPT-4 and Claude 3 Opus by a substantial margin. To accomplish this, we propose SMolInstruct, a large-scale, comprehensive, and high-quality dataset for instruction tuning. It contains 14 selected chemistry tasks and over three million samples, laying a solid foundation for training and evaluating LLMs for chemistry. Using SMolInstruct, we fine-tune a set of open-source LLMs, among which, we find that Mistral serves as the best base model for chemistry tasks. Our analysis further demonstrates the critical role of the proposed dataset in driving the performance improvements.

Ye Liu, Botao Yu, Xinyi Ling et al.

Reaction feasibility prediction, as a fundamental problem in computational chemistry, has benefited from diverse tools enabled by recent advances in artificial intelligence, particularly large language models. However, the performance of individual tools varies substantially across reactions, making it difficult for any single tool to consistently perform well across all cases. This raises a critical challenge: how to effectively leverage multiple tools to obtain more accurate feasibility predictions. To address this, we propose ARMOR, an agentic framework that explicitly models tool-specific utilities, adaptively prioritizes tools, and further resolves the potential tool conflicts to produce the final prediction for each reaction. Unlike existing approaches that rely on simple aggregation or heuristic assignment over various tools, ARMOR organizes tools into a hierarchy that prioritizes top-performing tools and defers others when needed, characterizes their strengths through tool-specific patterns, and resolves conflicts via memoryaugmented reasoning. Extensive experiments on a public dataset demonstrate that ARMOR consistently outperforms strong baselines, including single-tool methods as well as various tool aggregation and tool selection approaches. Further analysis shows that the improvements are particularly significant on reactions with conflicting tool predictions, highlighting the effectiveness of ARMOR in leveraging the complementary strengths of multiple tools. The code is available via https://anonymous.4open.science/r/ARMOR-E13F.

Yuanqi Du, Botao Yu, Tianyu Liu et al.

There has been unprecedented interest in developing agents that expand the boundary of scientific discovery, primarily by optimizing quantitative objective functions specified by scientists. However, for grand challenges in science , these objectives are only imperfect proxies. We argue that automating objective function design is a central, yet unmet requirement for scientific discovery agents. In this work, we introduce the Scientific Autonomous Goal-evolving Agent (SAGA) to amend this challenge. SAGA employs a bi-level architecture in which an outer loop of LLM agents analyzes optimization outcomes, proposes new objectives, and converts them into computable scoring functions, while an inner loop performs solution optimization under the current objectives. This bi-level design enables systematic exploration of the space of objectives and their trade-offs, rather than treating them as fixed inputs. We demonstrate the framework through a broad spectrum of applications, including antibiotic design, inorganic materials design, functional DNA sequence design, and chemical process design, showing that automating objective formulation can substantially improve the effectiveness of scientific discovery agents.

Frazier N. Baker, Trieu Nguyen, Reza Averly et al.

Multi-objective retrosynthesis planning is a critical chemistry task requiring dynamic balancing of quality, safety, and cost objectives. Language model-based multi-agent systems (MAS) offer a promising approach for this task: leveraging interactions of specialized agents to incorporate multiple objectives into retrosynthesis planning. We present MMORF, a framework for constructing MAS for multi-objective retrosynthesis planning. MMORF features modular agentic components, which can be flexibly combined and configured into different systems, enabling principled evaluation and comparison of different system designs. Using MMORF, we construct two representative MAS: MASIL and RFAS. On a newly curated benchmark consisting of 218 multi-objective retrosynthesis planning tasks, MASIL achieves strong safety and cost metrics on soft-constraint tasks, frequently Pareto-dominating baseline routes, while RFAS achieves a 48.6% success rate on hard-constraint tasks, outperforming state-of-the-art baselines. Together, these results show the effectiveness of MMORF as a foundational framework for exploring MAS for multi-objective retrosynthesis planning. Code and data are available at https://anonymous.4open.science/r/MMORF/.

Tianyu Liu, Wangjie Zheng, Rui Yang et al.

Accurate and timely diagnosis is essential for effective treatment, particularly in the context of rare diseases. However, current diagnostic workflows often lead to prolonged assessment times and low accuracy. To address these limitations, we introduce Hygieia, a multi-modal AI agent system designed to support precision disease diagnosis by integrating diverse data sources, including phenotypic features, genetic profiles, and clinical records. Hygieia features a router-based and knowledge-enhanced framework that mitigates hallucination and tailors diagnostic strategies to different disease categories. Notably, it prioritizes risk-related genomic factors for rare diseases and provides confidence scores to assist clinical decision-making. We conducted a comprehensive evaluation demonstrating that Hygieia achieves state-of-the-art performance across multiple diagnostic benchmarks. In collaboration with clinical experts from Yale School of Medicine and Duke-NUS Medical School, we further validated its practical utility by showing (1) Hygieia's superior diagnostic performance compared to physicians with an improvement from 12%-60% and (2) its effectiveness in assisting clinicians with medical records for handling real-world cases. Our findings indicate that Hygieia not only enhances diagnostic accuracy and interpretability but also significantly reduces clinician workload, highlighting its potential as a valuable tool in clinical decision support systems.

Boyu Gou, Zanming Huang, Yuting Ning et al. · microsoft-research

Agentic search such as Deep Research systems-where agents autonomously browse the web, synthesize information, and return comprehensive citation-backed answers-represents a major shift in how users interact with web-scale information. While promising greater efficiency and cognitive offloading, the growing complexity and open-endedness of agentic search have outpaced existing evaluation benchmarks and methodologies, which largely assume short search horizons and static answers. In this paper, we introduce Mind2Web 2, a benchmark of 130 realistic, high-quality, and long-horizon tasks that require real-time web browsing and extensive information synthesis, constructed with over 1000 hours of human labor. To address the challenge of evaluating time-varying and complex answers, we propose a novel Agent-as-a-Judge framework. Our method constructs task-specific judge agents based on a tree-structured rubric design to automatically assess both answer correctness and source attribution. We conduct a comprehensive evaluation of ten frontier agentic search systems and human performance, along with a detailed error analysis to draw insights for future development. The best-performing system, OpenAI Deep Research, can already achieve 50-70% of human performance while spending half the time, highlighting its great potential. Altogether, Mind2Web 2 provides a rigorous foundation for developing and benchmarking the next generation of agentic search systems.

Botao Yu, Frazier N. Baker, Ziru Chen et al.

To enhance large language models (LLMs) for chemistry problem solving, several LLM-based agents augmented with tools have been proposed, such as ChemCrow and Coscientist. However, their evaluations are narrow in scope, leaving a large gap in understanding the benefits of tools across diverse chemistry tasks. To bridge this gap, we develop ChemToolAgent, an enhanced chemistry agent over ChemCrow, and conduct a comprehensive evaluation of its performance on both specialized chemistry tasks and general chemistry questions. Surprisingly, ChemToolAgent does not consistently outperform its base LLMs without tools. Our error analysis with a chemistry expert suggests that: For specialized chemistry tasks, such as synthesis prediction, we should augment agents with specialized tools; however, for general chemistry questions like those in exams, agents' ability to reason correctly with chemistry knowledge matters more, and tool augmentation does not always help.

Sayash Kapoor, Benedikt Stroebl, Peter Kirgis et al. · microsoft-research, princeton

AI agents have been developed for complex real-world tasks from coding to customer service. But AI agent evaluations suffer from many challenges that undermine our understanding of how well agents really work. We introduce the Holistic Agent Leaderboard (HAL) to address these challenges. We make three main contributions. First, we provide a standardized evaluation harness that orchestrates parallel evaluations across hundreds of VMs, reducing evaluation time from weeks to hours while eliminating common implementation bugs. Second, we conduct three-dimensional analysis spanning models, scaffolds, and benchmarks. We validate the harness by conducting 21,730 agent rollouts across 9 models and 9 benchmarks in coding, web navigation, science, and customer service with a total cost of about $40,000. Our analysis reveals surprising insights, such as higher reasoning effort reducing accuracy in the majority of runs. Third, we use LLM-aided log inspection to uncover previously unreported behaviors, such as searching for the benchmark on HuggingFace instead of solving a task, or misusing credit cards in flight booking tasks. We share all agent logs, comprising 2.5B tokens of language model calls, to incentivize further research into agent behavior. By standardizing how the field evaluates agents and addressing common pitfalls in agent evaluation, we hope to shift the focus from agents that ace benchmarks to agents that work reliably in the real world.

Yifei Li, Hanane Nour Moussa, Ziru Chen et al.

Despite long-standing efforts in accelerating scientific discovery with AI, building AI co-scientists remains challenging due to limited high-quality data for training and evaluation. To tackle this data scarcity issue, we present AutoSDT, an automatic pipeline that collects high-quality coding tasks in real-world data-driven discovery workflows. AutoSDT leverages the coding capabilities and parametric knowledge of LLMs to search for diverse sources, select ecologically valid tasks, and synthesize accurate task instructions and code solutions. Using our pipeline, we construct AutoSDT-5K, a dataset of 5,404 coding tasks for data-driven discovery that covers four scientific disciplines and 756 unique Python packages. To the best of our knowledge, AutoSDT-5K is the only automatically collected and the largest open dataset for data-driven scientific discovery. Expert feedback on a subset of 256 tasks shows the effectiveness of AutoSDT: 93% of the collected tasks are ecologically valid, and 92.2% of the synthesized programs are functionally correct. Trained on AutoSDT-5K, the Qwen2.5-Coder-Instruct LLM series, dubbed AutoSDT-Coder, show substantial improvement on two challenging data-driven discovery benchmarks, ScienceAgentBench and DiscoveryBench. Most notably, AutoSDT-Coder-32B reaches the same level of performance as GPT-4o on ScienceAgentBench with a success rate of 7.8%, doubling the performance of its base model. On DiscoveryBench, it lifts the hypothesis matching score to 8.1, bringing a 17.4% relative improvement and closing the gap between open-weight models and GPT-4o.

Frazier N. Baker, Daniel Adu-Ampratwum, Reza Averly et al.

Large language model (LLM) agent evaluators leverage specialized tools to ground the rational decision-making of LLMs, making them well-suited to aid in scientific discoveries, such as constrained retrosynthesis planning. Constrained retrosynthesis planning is an essential, yet challenging, process within chemistry for identifying synthetic routes from commercially available starting materials to desired target molecules, subject to practical constraints. Here, we present LARC, the first LLM-based Agentic framework for Retrosynthesis planning under Constraints. LARC incorporates agentic constraint evaluation, through an Agent-as-a-Judge, directly into the retrosynthesis planning process, using agentic feedback grounded in tool-based reasoning to guide and constrain route generation. We rigorously evaluate LARC on a carefully curated set of 48 constrained retrosynthesis planning tasks across 3 constraint types. LARC achieves a 72.9% success rate on these tasks, vastly outperforming LLM baselines and approaching human expert-level success in substantially less time. The LARC framework is extensible, and serves as a first step towards an effective agentic tool or a co-scientist to human experts for constrained retrosynthesis.

Yuxin Wang, Botao Yu, Ivory Yang et al.

Large Language Models are widely used for content moderation but often misclassify benign comments as toxic, leading to over-sensitivity. While previous research attributes this issue primarily to the presence of offensive terms, we reveal a potential cause beyond token level: LLMs exhibit systematic topic biases in their implicit associations. Inspired by cognitive psychology's implicit association tests, we introduce Topic Association Analysis, a semantic-level approach to quantify how LLMs associate certain topics with toxicity. By prompting LLMs to generate free-form scenario imagination for misclassified benign comments and analyzing their topic amplification levels, we find that more advanced models (e.g., GPT-4 Turbo) demonstrate stronger topic stereotype despite lower overall false positive rates. These biases suggest that LLMs do not merely react to explicit, offensive language but rely on learned topic associations, shaping their moderation decisions. Our findings highlight the need for refinement beyond keyword-based filtering, providing insights into the underlying mechanisms driving LLM over-sensitivity.

Peiling Lu, Xin Xu, Chenfei Kang et al.

Generating music from text descriptions is a user-friendly mode since the text is a relatively easy interface for user engagement. While some approaches utilize texts to control music audio generation, editing musical elements in generated audio is challenging for users. In contrast, symbolic music offers ease of editing, making it more accessible for users to manipulate specific musical elements. In this paper, we propose MuseCoco, which generates symbolic music from text descriptions with musical attributes as the bridge to break down the task into text-to-attribute understanding and attribute-to-music generation stages. MuseCoCo stands for Music Composition Copilot that empowers musicians to generate music directly from given text descriptions, offering a significant improvement in efficiency compared to creating music entirely from scratch. The system has two main advantages: Firstly, it is data efficient. In the attribute-to-music generation stage, the attributes can be directly extracted from music sequences, making the model training self-supervised. In the text-to-attribute understanding stage, the text is synthesized and refined by ChatGPT based on the defined attribute templates. Secondly, the system can achieve precise control with specific attributes in text descriptions and offers multiple control options through attribute-conditioned or text-conditioned approaches. MuseCoco outperforms baseline systems in terms of musicality, controllability, and overall score by at least 1.27, 1.08, and 1.32 respectively. Besides, there is a notable enhancement of about 20% in objective control accuracy. In addition, we have developed a robust large-scale model with 1.2 billion parameters, showcasing exceptional controllability and musicality.

Kailong Hao, Botao Yu, Wei Hu

Distantly supervised relation extraction (RE) automatically aligns unstructured text with relation instances in a knowledge base (KB). Due to the incompleteness of current KBs, sentences implying certain relations may be annotated as N/A instances, which causes the so-called false negative (FN) problem. Current RE methods usually overlook this problem, inducing improper biases in both training and testing procedures. To address this issue, we propose a two-stage approach. First, it finds out possible FN samples by heuristically leveraging the memory mechanism of deep neural networks. Then, it aligns those unlabeled data with the training data into a unified feature space by adversarial training to assign pseudo labels and further utilize the information contained in them. Experiments on two wildly-used benchmark datasets demonstrate the effectiveness of our approach.