Autonomous Research Agents

We report new results on eight problems in mathematics and theoretical computer science, produced with the assistance of Bolzano, an open-source multi-agent LLM system. Bolzano orchestrates rounds of interaction between parallel prover agents and a verifier agent while maintaining a persistent knowledge base that is carried across rounds. Classified using the significance-autonomy taxonomy of Feng et al., six of the eight results reach the level of publishable research, and five of the eight were produced essentially autonomously by Bolzano. Our results provide evidence that LLMs can contribute meaningfully to mathematical research, complementing recent reports by Bubeck et al., Woodruff et al., and others.

Autonomous LLM agents now produce complete research artifacts in machine-learning sandboxes, but real computational physics is harder: experiments are first-principles calculations against re-runnable physical ground truth, and meaningful new work almost always builds on a key existing paper. We ask whether such an agent can perform grounded scrutiny of published computational physics - reading a paper, reproducing it from scratch, and surfacing methodological concerns from execution. We deploy a single Claude Opus 4.6 configuration at two complementary scopes. At scale, across 111 open-access Quantum ESPRESSO papers, an autonomous agent runs the read-plan-compute-compare loop and, although never asked to critique, raises substantive methodological concerns on ~42% of papers; 85 of 88 of these critiques (96.6%) surface only after the agent has actually run a calculation, with a reading-only ceiling of 1.8%. Critique emerges from reproduction, not from reading. In depth, on one Nature Communications paper on multiscale device simulation of a 2D-material MOSFET, a fresh agent inheriting a verified reproduction pipeline autonomously produces a 14-concern physics inventory and a complete, submission-form six-page Comment that revises the paper's L_G = 5 nm headline. Two of its L_G = 5 nm headline-challenging attacks - a source-degeneration contact-resistance bound and a Sb-doping degradation ratio - are absent from the published 21-reviewer peer review.

Modern seismic networks resolve earthquake sequences in unprecedented detail, yet explaining how large earthquakes emerge from evolving fault systems remains difficult. We introduce TRACE, a seismology-guided artificial intelligence agent that plans and executes workflows while preserving auditable evidence chains from observations to physical interpretation. We evaluated TRACE through 104 benchmark tasks and two complementary earthquake sequences. For the well-studied 2019 Ridgecrest sequence, TRACE constructed a high-resolution catalog from continuous waveforms and retrospectively recovered delayed cascading activation between the Mw 6.4 and Mw 7.1 earthquakes without a prescribed target interpretation. In the less-understood 2025-2026 Sanriku sequence off northeastern Japan, TRACE developed a testable interpretation of progressive destabilization within a segmented megathrust. Its synthesis linked coupled seismic-aseismic activation around the MJ 6.9 sequence and subsequent persistent, spatially segmented shallow-interface activity to a megathrust patch that lay between regions of past large coseismic slip and later hosted the MJ 7.7 rupture. These results open a path from seismic observations to testable physical insight.

The discovery of catalysts for electrochemical applications such as the oxygen reduction reaction (ORR), nitrogen reduction reaction (NRR), and CO2 reduction reaction (CO2RR) remains a central challenge in chemistry and materials science. Machine-learning interatomic potentials (MLIPs) and graph neural network models now accelerate individual adsorption-energy calculations by orders of magnitude relative to density functional theory. However, true large-scale screening is still blocked by human decisions: selecting candidates, constructing slabs, enumerating adsorption sites, interpreting descriptor failures, and choosing follow-up modifications. Here, we introduce Catalyst-Agent, a Model Context Protocol (MCP) server-based, LLM-powered agent that autonomously coordinates closed-loop catalyst screening. Catalyst-Agent searches materials databases through OPTIMADE, constructs slabs, computes adsorption energies using Meta FAIRchem's UMA MLIP within AdsorbML, evaluates reaction-specific descriptors, and applies structural modifications to refine near-miss candidates. In ORR, NRR, and CO2RR campaigns, Catalyst-Agent demonstrates high performance and converges in 1.40-3.41 trials per successful material on average. It identified Sn3Sc, Sn3Y, Tl3La, Pb3Y and In3Y as CO2RR candidates for further validation that were not previously reported in the literature. DFT single-point checks confirmed screening outcomes for representative NRR and CO2RR candidates. Ablations show these gains arise from chemically informed candidate selection and feedback-directed modification rather than brute-force evaluation: fully randomized screening dropped to 13.3%, 16.7%, and 0% success for ORR, NRR, and CO2RR, respectively. These results show that tool-grounded LLM agents can shift catalyst screening from manual trial-and-error toward more autonomous, reproducible and adaptive workflows.

Academic paper search is a fundamental task in scientific research, yet most existing approaches organize retrieval around predefined workflows or structured interaction protocols that struggle with complex, conditional queries. To address this limitation, we propose PaperScout, an autonomous agent that reformulates paper search as a sequential decision-making process. Unlike static workflows, PaperScout dynamically decides whether, when, and how to invoke search and expand tools based on accumulated retrieval context. However, training such agents presents a fundamental challenge: standard reinforcement learning methods, typically designed for single-turn tasks, suffer from a granularity mismatch when applied to multi-turn agentic tasks, where token-level optimization diverges from the granularity of sequence-level interactions, leading to noisy credit assignment and unstable training dynamics. We introduce Proximal Sequence Policy Optimization (PSPO), a process-aware, sequence-level policy optimization method that aligns optimization with agent--environment interaction. Comprehensive experiments on both synthetic and real-world benchmarks demonstrate that PaperScout significantly outperforms strong structured retrieval and RL baselines in both recall and relevance, validating the effectiveness of our adaptive agentic framework and optimization strategy.

Quantum chemistry is a foundational enabling tool for the fields of chemistry, materials science, computational biology and others. Despite of its power, the practical application of quantum chemistry simulations remains in the hands of qualified experts due to methodological complexity, software heterogeneity, and the need for informed interpretation of results. To bridge the accessibility gap for these tools and expand their reach to chemists with broader backgrounds, we introduce El Agente Quntur, a hierarchical, multi-agent AI system designed to operate not merely as an automation tool but as a research collaborator for computational quantum chemistry. Quntur was designed following three main strategies: i) elimination of hard-coded procedural policies in favour of reasoning-driven decisions, ii) construction of general and composable actions that facilitate generalization and efficiency, and iii) implementation of guided deep research to integrate abstract quantum-chemical reasoning across subdisciplines and a detailed understanding of the software's internal logic and syntax. Although instantiated in ORCA, these design principles are applicable to research agents more generally and easily expandable to additional quantum chemistry packages and beyond. Quntur supports the full range of calculations available in ORCA 6.0 and reasons over software documentation and scientific literature to plan, execute, adapt, and analyze in silico chemistry experiments following best practices. We discuss the advances and current bottlenecks in agentic systems operating at the research level in computational chemistry, and outline a roadmap toward a fully autonomous end-to-end computational chemistry research agent.

The convergence of large language models and agents is catalyzing a new era of scientific discovery: Agentic Science. However, common agent infrastructure is repeatedly rebuilt across scientific fields (loop fragmentation) and useful evidence and experience are lost in long-horizon research (loop discontinuity), bringing obstacles to Agentic Science at Scale. We introduce EvoMaster, a foundational evolving agent framework for Agentic Science at Scale. EvoMaster handles loop fragmentation and loop discontinuity by implementing Loop Research in which external evidence persists and improves later decisions. Through three nested loops, Execution, Exploration and Evolution (E$^3$), loop research connects research within runs, across experiments and across studies. Across ten benchmarks spanning scientific research, coding and reasoning, EvoMaster achieves the best score among four agents using GPT-5.4, reaching a mean score of 58.02%, and outperforms the strongest competing agent Codex(40.29%) while costing 35.6% less. These results show that a shared loop-research foundation can support diverse scientific agents at scale.

Machine learning theory studies learning procedures through mathematical setups in which the data model, training protocol, oracle access, loss, metric, and randomness define the phenomenon that a theorem is meant to explain. Solving an open problem therefore requires the problem formulation, theorem target, and proof mechanism to be developed in concert. Researchers formulate hypotheses, test them through preliminary theoretical or empirical analysis, and refine both assumptions and proofs. We investigate whether this process can be organized as an autonomous agentic workflow for ML theory research. We develop VALG, an agentic system that combines multi-level Verification, Adaptive formulation of Learning-theory problems, and Graph-structured proof development. Within each source-relative theorem branch, VALG maintains a fixed mathematical specification, checks the theorem-level composition of a typed proof-dependency graph, and constructs and reviews local proofs in dependency order. When a proof attempt fails, VALG identifies whether the obstruction lies in a derivation, the proof structure, or the theorem formulation and routes the next attempt accordingly. Formulation-level obstructions initiate an explicitly related variant or relaxation, preserving the mathematical relation between the resulting theorem and the source problem. We evaluate VALG on nine subproblems from five COLT 2026 open problems. Two runs produce internally finalized theorem candidates that match the scope of their source briefs; the remaining seven yield restricted-method results, special cases, or conditional theorems. These case studies show how VALG keeps source-scope matches, relaxations, conditional results, and blocked attempts mathematically distinct. VALG is open source at https://github.com/DechenZhang/VALG-ML-Theory-Agent.

AI is rapidly advancing neuroscience, yet many laboratories fail to fully unleash its potential due to significant interdisciplinary barriers. While pre-trained neural models for physiological data are progressing quickly, their heterogeneous architectures and modality-specific constraints hinder systematic integration, selection, and evaluation. Despite recent advances in large language model (LLM)-based agent systems for intelligent scientific applications, existing approaches often still lack the domain expertise required to effectively select and coordinate diverse neuroscience pre-trained models and handle unique data types in this domain. We present NS-Copilot, an LLM-driven multi-agent system for neuroscience analysis that autonomously supports end-to-end workflows for diverse professional tasks. It unifies domain-specific pre-trained models and supports key neuroscience modalities, including EEG and extracellular spike data, through a natural-language interface. Given raw data and a task description, NS-Copilot orchestrates agents with specialized roles for planning, adaptive control, code generation, and result synthesis, enabling analysis without dataset-specific heuristics. We evaluate NS-Copilot on neuroscience benchmarks spanning Alzheimer's disease, Parkinson's disease, and working memory spike decoding. Across 8 trials per task, the system consistently outperforms strong baselines on the primary metric, demonstrating the ability of NS-Copilot for effective and scalable neuroscience analysis. Our code is publicly available at https://github.com/FrankLiu1102/ns-copilot.