Matthew Cox

Bowen Deng, Bohan Li, Matthew Cox et al.

Computational materials science and chemistry span vast knowledge domains and fractured software ecosystems. Although large language models (LLMs) have demonstrated research capabilities, scaling monolithic agents to manage the rigor and complexity of atomistic research remains a challenge. Here, we introduce AtomisticSkills, an open-source harness framework that empowers general-purpose AI coding agents to conduct atomistic research across materials science, chemistry, and drug discovery. By hierarchically decomposing scientific workflows into agent skills and tools, AtomisticSkills provides agents with modular, extensible, and plug-and-play research capabilities. The framework integrates more than 100 human-curated multidisciplinary skills, including database access, thermodynamics and kinetics modeling, and diverse simulation engines employing machine learning interatomic potentials (MLIPs) and density functional theory (DFT). We validate its functional coverage against scientific literature and demonstrate robust orchestration capabilities across diverse scientific campaigns: generative design of Li-ion solid-state electrolytes, high-throughput screening of metal-organic frameworks for CO2 capture, autonomous MLIP benchmarking and fine-tuning, multi-stage structure-based virtual screening for drug design, multimodal X-ray diffraction pattern analysis, and screening of Fe-oxide catalysts for oxygen evolution reaction. AtomisticSkills provides a critical agent infrastructure towards building fully autonomous AI scientists.

Lejla Skelic, Yan Xu, Matthew Cox et al.

The role of Large Language Models (LLMs) has not been extensively explored in analog circuit design, which could benefit from a reasoning-based approach that transcends traditional optimization techniques. In particular, despite their growing relevance, there are no benchmarks to assess LLMs' reasoning capability about circuits. Therefore, we created the CIRCUIT dataset consisting of 510 question-answer pairs spanning various levels of analog-circuit-related subjects. The best-performing model on our dataset, GPT-4o, achieves 48.04% accuracy when evaluated on the final numerical answer. To evaluate the robustness of LLMs on our dataset, we introduced a unique feature that enables unit-test-like evaluation by grouping questions into unit tests. In this case, GPT-4o can only pass 27.45% of the unit tests, highlighting that the most advanced LLMs still struggle with understanding circuits, which requires multi-level reasoning, particularly when involving circuit topologies. This circuit-specific benchmark highlights LLMs' limitations, offering valuable insights for advancing their application in analog integrated circuit design.