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Related publications (6)
Please note that this is not a complete list of this person’s publications. It includes only semantically relevant works. For a full list, please refer to Infoscience.
Machine learning has provided a means to accelerate early-stage drug discovery by combining molecule generation and filtering steps in a single architecture that leverages the experience and design preferences of medicinal chemists. However, designing mach ...
TANGO* enables starting material constrained synthesis planning using computed molecular similarity to guide retrosynthetic search toward specific starting materials, achieving superior performance to neural network approaches. ...
Synthesizability in generative molecular design remains a pressing challenge. Existing methods to assess synthesizability include heuristics-based metrics or retrosynthesis models which predict a synthetic pathway. By contrast, an explicit approach anchors ...
