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cs.LG2025
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…
cs.LG2025
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…