3 citations · 3 across the 2 of their papers we have counts for
5 papers
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…
FLOWR: Flow Matching for Structure-Aware De Novo, Interaction- and Fragment-Based Ligand Generation
Julian Cremer, Ross Irwin, Alessandro Tibo +3
We introduce FLOWR, a novel structure-based framework for the generation and optimization of three-dimensional ligands. FLOWR integrates continuous and categorical flow matching wi…
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…
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…
SemlaFlow -- Efficient 3D Molecular Generation with Latent Attention and Equivariant Flow Matching
Ross Irwin, Alessandro Tibo, Jon Paul Janet +1
Methods for jointly generating molecular graphs along with their 3D conformations have gained prominence recently due to their potential impact on structure-based drug design. Curr…