3 citations · 7 across the 14 of their papers we have counts for
4 papers · 1 filter
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…
Improved Treatment of 1-4 interactions in Force Fields for Molecular Dynamics Simulations
Aalim S. Abdullah, Yingze Wang, Maximilian F. S. J. Menger +2
Traditional force fields commonly use a combination of bonded torsional terms and empirically scaled non-bonded interactions to capture 1-4 energies and forces of atoms separated b…
Deep Learning of Proteins with Local and Global Regions of Disorder
Oufan Zhang, Zi Hao Liu, Julie D Forman-Kay +1
Although machine learning has transformed protein structure prediction of folded protein ground states with remarkable accuracy, intrinsically disordered proteins and regions (IDPs…
SynLlama: Generating Synthesizable Molecules and Their Analogs with Large Language Models
Kunyang Sun, Dorian Bagni, Joseph M. Cavanagh +6
Generative machine learning models for exploring chemical space have shown immense promise, but many molecules they generate are too difficult to synthesize, making them impractica…