1 citations · 1 across the 2 of their papers we have counts for
3 papers
cs.LG2025
OMTRA: A Multi-Task Generative Model for Structure-Based Drug Design
Ian Dunn, Liv Toft, Tyler Katz +4
Structure-based drug design (SBDD) focuses on designing small-molecule ligands that bind to specific protein pockets. Computational methods are integral in modern SBDD workflows an…
cs.LG2025★ 1 cited
FlowMol3: Flow Matching for 3D De Novo Small-Molecule Generation
Ian Dunn, David R. Koes
A generative model capable of sampling realistic molecules with desired properties could accelerate chemical discovery across a wide range of applications. Toward this goal, signif…
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…