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It Takes Two to Tango: Directly Optimizing for Constrained Synthesizability in Generative Molecular Design
Constrained synthesizability is an unaddressed challenge in generative molecular design.
In particular, designing molecules satisfying multi-parameter optimization objectives, while …
In particular, designing molecules satisfying multi-parameter optimization objectives, while …
Active Learning to Select the Most Suitable Reagents and One-Step Organic Chemistry Reactions for Prioritizing Target-Specific Hits from Ultralarge Chemical Spaces
Designing chemically novel and synthesizable ligands from the largest possible chemical
space is a major issue in modern drug discovery to identify early hits that are easily …
space is a major issue in modern drug discovery to identify early hits that are easily …
Neural Genetic Search in Discrete Spaces
Effective search methods are crucial for improving the performance of deep generative
models at test time. In this paper, we introduce a novel test-time search method, Neural …
models at test time. In this paper, we introduce a novel test-time search method, Neural …
Procedural Synthesis of Synthesizable Molecules
Designing synthetically accessible molecules and recommending analogs to
unsynthesizable molecules are important problems for accelerating molecular discovery. We …
unsynthesizable molecules are important problems for accelerating molecular discovery. We …