arXiv AI
Jun 12
EurekAgent: Agent Environment Engineering is All You Need For Autonomous Scientific Discovery
arXiv:2606. 13662v1 Announce Type: new Abstract: LLM-based agents have shown increasing potential in automating scientific discovery.
Toward Greater Autonomy in Materials Discovery Agents: Unifying Planning, Physics, and Scientists
arXiv:2506. 05616v3 Announce Type: replace Abstract: We aim at designing language agents with greater autonomy for crystal materials discovery.
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arXiv AI
Sep 3
Can Coding Agents Reproduce Findings in Computational Materials Science?
The paper introduces AutoMat, a benchmark designed to test large language model (LLM) coding agents on their ability to reproduce claims from computational materials science. AutoMat presents three challenges: reconstructing underspecified procedures, navigating specialized toolchains, and assessing whether the evidence supports a claim. Experiments show that current LLM agents achieve low success rates, with the best setting reaching only 53%, and failures stem mainly from incomplete procedures, methodological deviations, and execution fragility.
arXiv AI
Jun 9
MatMind: A Structure-Activity Knowledge-Driven Generative Foundation Model for Materials Science
arXiv:2606. 07712v1 Announce Type: cross Abstract: Progress in AI-driven crystal materials science has so far been carried by narrow architectures purpose-built for individual tasks -- graph neural networks for property prediction, diffusion and flow-matching models for crystal generation -- each excelling within its niche yet unable to act as a shared backbone across the full spectrum of materials problems.
arXiv AI
Jun 6
AutoDFT: A Closed-Loop Multi-Agent Framework for Autonomous DFT Calculations
arXiv:2605. 26179v2 Announce Type: replace-cross Abstract: Density functional theory (DFT) serves as the basis for computational discovery in materials science and chemistry, yet each calculation demands extensive human effort: adjusting algorithms when convergence stalls, revising plans when unexpected physics emerges, and inserting steps as intermediate results reshape the problem.
Hugging Face Trending Papers
Aug 5
CheMLFlow: An Open-Source Platform for Cheminformatics and Materials Informatics Applications
CheMLFlow is an open-source platform for building and executing end-to-end, high-throughput, and agentic workflows for scientific and technological applications. CheMLFlow targets a common bottleneck in scientific machine learning development, where researchers often need to assemble data acquisition, curation, representation, model training, validation, screening, interpretation, and reporting into a reproducible pipeline, even when their primary research contribution concerns only one stage.
arXiv AI
4d ago
El Agente Potente: High-Throughput Agentic Atomistic Simulations
El Agente Potente is an agentic system that integrates typed execution graphs and a coding mode to facilitate machine‑learning interatomic potential (MLIP) driven atomistic simulations. Typed execution graphs offer structured, provenance‑aware workflows where large language models handle planning and routing while deterministic Python code performs scientific computation and validation. The coding agent builds customized workflows for tasks needing procedural flexibility, invoking existing Potente functions for supported calculations. The system is demonstrated across materials discovery, energy‑landscape exploration, adsorption, and catalytic reaction workflows, with benchmarks on reproducibility and LLM token cost.
arXiv AI
Sep 2
Agentic programs: an emerging form of scientific software in computational materials science
The article introduces the concept of agentic programs—scientific software that blends deterministic algorithms with bounded large‑language‑model (LLM) judgment, task‑specific verification, episodic maturation, and full delegation in production. It argues that recent LLM‑based agents enable this new form of computational materials science software. The authors illustrate the idea with DeMARS, an agentic program designed to build atomistic models from experimentally measured disordered crystal structures.
arXiv AI
Aug 18
ALKEMIE Agent: an autonomous platform for computational materials design
arXiv:2608. 15776v1 Announce Type: cross Abstract: Despite the powerful multi-scale modeling methods and high-throughput infrastructures established in the materials community, real material computation workflows remain fragmented and heavily manual, requiring researchers to constantly bridge software tools, data analysis, and intermediate decisions.
arXiv AI
Aug 14
Foam-Agent: A Large Language Model-Based Multi-Agent Framework for Automating Computational Fluid Dynamics Workflows
arXiv:2505. 04997v3 Announce Type: replace Abstract: Computational fluid dynamics (CFD) has been the main workhorse of computational physics, yet its steep learning curve and fragmented, multi-stage workflow create significant barriers to entry.
arXiv AI
Aug 14
PhysMaster: Building an Autonomous AI Physicist for Theoretical and Computational Physics Research
arXiv:2512. 19799v2 Announce Type: replace Abstract: Advances in LLM reasoning and tool use have enabled agentic science, yet frontier theoretical and computational physics remains challenging because research requires deep domain expertise, long-horizon reasoning, and reliable numerical computation.
arXiv AI
Aug 6
CheMLFlow: An Open-Source Platform for Cheminformatics and Materials Informatics Applications
arXiv:2608. 04942v1 Announce Type: cross Abstract: CheMLFlow is an open-source platform for building and executing end-to-end, high-throughput, and agentic workflows for scientific and technological applications.
arXiv AI
Jul 2
Graph-Native Reinforcement Learning Enables Traceable Scientific Hypothesis Generation through Conceptual Recombination
arXiv:2607. 00924v1 Announce Type: new Abstract: Accelerating materials discovery requires AI systems that can generate scientifically valid hypotheses through multi-step, domain-grounded reasoning.