101 citations · 152 across the 6 of their papers we have counts for
3 papers · 1 filter
Multi-domain Distribution Learning for De Novo Drug Design
Arne Schneuing, Ilia Igashov, Adrian W. Dobbelstein +3
We introduce DrugFlow, a generative model for structure-based drug design that integrates continuous flow matching with discrete Markov bridges, demonstrating state-of-the-art perf…
SynFlowNet: Design of Diverse and Novel Molecules with Synthesis Constraints
Miruna Cretu, Charles Harris, Ilia Igashov +6
Generative models see increasing use in computer-aided drug design. However, while performing well at capturing distributions of molecular motifs, they often produce synthetically…
Equivariant 3D-Conditional Diffusion Models for Molecular Linker Design
Ilia Igashov, Hannes Stärk, Clément Vignac +5
Fragment-based drug discovery has been an effective paradigm in early-stage drug development. An open challenge in this area is designing linkers between disconnected molecular fra…