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cs.LG2026
Elign: Equivariant Diffusion Model Alignment from Foundational Machine Learning Force Fields
Yunyang Li, Lin Huang, Luojia Xia +2
Generative models for 3D molecular conformations must respect Euclidean symmetries and concentrate probability mass on thermodynamically favorable, mechanically stable structures.…
cs.LG2024
Improved prediction of ligand-protein binding affinities by meta-modeling
Ho-Joon Lee, Prashant S. Emani, Mark B. Gerstein
The accurate screening of candidate drug ligands against target proteins through computational approaches is of prime interest to drug development efforts. Such virtual screening d…