3 papers
stat.ML2026
Boltzmann-Expected Molecular Design with Decoupled Annealing Flows
Selma Moqvist, Richard Beckmann, Ross Irwin +2
Most 3D properties relevant to molecular design, including free energies and shape descriptors, are over the Boltzmann distribution over 3D configurations o…
cs.LG2025
Assay2Mol: large language model-based drug design using BioAssay context
Yifan Deng, Spencer S. Ericksen, Anthony Gitter
Scientific databases aggregate vast amounts of quantitative data alongside descriptive text. In biochemistry, molecule screening assays evaluate candidate molecules' functional res…
cs.LG2025
Compositional Flows for 3D Molecule and Synthesis Pathway Co-design
Tony Shen, Seonghwan Seo, Ross Irwin +4
Many generative applications, such as synthesis-based 3D molecular design, involve constructing compositional objects with continuous features. Here, we introduce Compositional Gen…