Publications

2026

Autonomous in-silico inorganic materials discovery via multi-agent physics-aware scientific reasoning

A. Ghafarollahi, M. J. Buehler

NPJ Computational Materials

BeamPERL: parameter-efficient RL with verifiable rewards specializes compact LLMS for structured beam mechanics reasoning

T. P. Hage, M. J. Buehler

Machine Learning Science and Technology

The Compressive Knowledge Graph Hypothesis: Which Graph Facts Matter for Scientific Hypothesis Generation?

S. Sourav, V. Baibakova, S. Das, R. Elgedaway, M. Mahbub, E. Herron, T. Ghosal

Accepted at NeurIPS

Graph-Native Reinforcement Learning Enables Traceable Scientific Hypothesis Generation through Conceptual Recombination

S. Pal, S. Sourav, T. Ghosal, M. J. Buehler

Accepted at Springer Science and AI

Visualizing Graph-to-Answer Mechanism Recovery in Materials-Science Hypothesis Generation

S. Sourav, S. Pal, M. J. Buehler, S. Das, F. Y. Wang, D. Soos, T. Ghosal

Accepted at IEEE 2026 session: Visual Analytics in the Age of Autonomous Science

CASCADE: Cumulative Agentic Skill Creation through Autonomous Development and Evolution

X. Huang, J. Chen, Y. Fei, Z. Li, P. Schwaller, G. Ceder

Manuscript submitted

Matter to Mechanism: A Benchmark for AI Co-Scientists in Materials and Battery Research

S. Sourav, T. He, M. K. Y. Chan, A. Jain, T. Ghosal

Manuscript submitted

Autonomous Agents Coordinating Distributed Discovery Through Emergent Artifact Exchange

F. Y. Wang, L. Marom, S. Pal, R. K. Luu, W. Lu, J. A. Berkovich, M. J. Buehler

Manuscript submitted

Exascale Multi-Task Graph Foundation Models for Imbalanced, Multi-Fidelity Atomistic Data

M. Lupo Pasini, J. Y. Choi, K. Mehta, R. Messerly, R. Weaver, L. Ungerboeck, I. Lyngaas, B. Stump, A. M. Aji, K. W. Schulz, J. Polo

Manuscript submitted

Conformal Tradeoffs: Operational Profiles Beyond Coverage

P. H. Zwart

Manuscript submitted

Harnessing X-ray Absorption Spectroscopy Data through Multimodal Mining of Battery Literature

T. He, A. Vriza, L. Ward, X. Huang, Y. Chen, A. Jain, G. Ceder, R. S. Assary, I. T. Foster, M. K. Y. Chan

Manuscript submitted

Self-Revising Discovery Systems for Science: A Categorical Framework for Agentic Artificial Intelligence

F. Y. Wang, M. J. Buehler

Manuscript submitted

SwarmWorld: Stigmergic technological evolution in societies of language-model agents

S. Pal, F. Y. Wang, M. J. Buehler

Manuscript submitted

Cross-domain benchmarks reveal when coordinated AI agents improve scientific inference from partial evidence

F. Y. Wang, M. J. Buehler

Manuscript submitted