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cs.AI2026
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…
cs.AI2025
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…