activity
20212026
most citedAPObind: A Dataset of Ligand Unbound Protein Conformations for Machine Learning Applications in De Novo Drug Design

2 citations · 2 across the 4 of their papers we have counts for

collaborators
Showing 2025Show all

1 paper · 1 filter

cs.LG2025

BoltzNCE: Learning Likelihoods for Boltzmann Generation with Stochastic Interpolants and Noise Contrastive Estimation

Rishal Aggarwal, Jacky Chen, Nicholas M. Boffi +1

Efficient sampling from the Boltzmann distribution given its energy function is a key challenge for modeling complex physical systems such as molecules. Boltzmann Generators addres…