2 citations · 3 across the 3 of their papers we have counts for
4 papers
From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Aritra Roy, Kevin Shen, Andrew MacBride +350
Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broa…
DynaMate: An Autonomous Agent for Protein-Ligand Molecular Dynamics Simulations
Salomé Guilbert, Cassandra Masschelein, Jeremy Goumaz +2
Force field-based molecular dynamics (MD) simulations are indispensable for probing the structure, dynamics, and functions of biomolecular systems, including proteins and protein-l…
Accelerating Scientific Discovery with Autonomous Goal-evolving Agents
Yuanqi Du, Botao Yu, Tianyu Liu +25
There has been unprecedented interest in developing agents that expand the boundary of scientific discovery, primarily by optimizing quantitative objective functions specified by s…
TxPert: Leveraging Biochemical Relationships for Out-of-Distribution Transcriptomic Perturbation Prediction
Frederik Wenkel, Wilson Tu, Cassandra Masschelein +12
Accurately predicting cellular responses to genetic perturbations is essential for understanding disease mechanisms and designing effective therapies. Yet exhaustively exploring th…