From the 1 of 57 linked papers with an AI index.
57 papers
Catalyst-Agent: Autonomous heterogeneous catalyst screening with an LLM Agent
Achuth Chandrasekhar, Janghoon Ock, Amir Barati Farimani
The paper presents Catalyst-Agent, an LLM-powered autonomous system that integrates database search, slab construction, MLIP-based adsorption energy calculations, and feedback-driv…
AgentsCAD: Automated Design for Manufacturing of FDM Parts via Multi-Agent LLM Reasoning and Geometric Feature Recognition
Emmanuel George, Christopher Keefe, Peter Pak +1
Parts manufactured with Fused Deposition Modeling (FDM) often require Design for Additive Manufacturing (DFAM) modifications to ensure printability, structural integrity, and reduc…
PolyJarvis: An LLM-Orchestrated Agent for Automated All-Atom Molecular Dynamics of Amorphous Homopolymers
Alexander Zhao, Achuth Chandrasekhar, Amir Barati Farimani
All-atom molecular dynamics (MD) simulations can predict polymer properties from molecular structure, yet their execution requires specialized expertise in force field selection, s…
RocketSmith: Agentic Additive Manufacturing of High-Powered Rockets
Peter Pak, Jesse Barkley, Rumi Loghmani +3
RocketSmith is an agentic system which intelligently automates the DFAM process for the development of high powered rockets suitable for launch. The system utilizes a large languag…
Pepti-Agent: An AI Agent for Peptide Design and Optimization
Houxu Chen, Achuth Chandrasekhar, Amir Barati Farimani
Therapeutic peptides occupy a valuable design space between small molecules and biologics, but their development requires satisfying several competing constraints at once: solubili…
Domain Adapted Large Language Models for Additive Manufacturing
Peter Pak, Amir Barati Farimani
This work presents a collection of multi-modal domain adapted large language models built upon the instruction tuned variants of open weight models (Gemma 3, Qwen 3, Gemma 4) using…