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Accelerating high-throughput virtual screening through molecular pool-based active learning
Structure-based virtual screening is an important tool in early stage dr...
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Learning Graph Models for Template-Free Retrosynthesis
Retrosynthesis prediction is a fundamental problem in organic synthesis,...
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Uncertainty Quantification Using Neural Networks for Molecular Property Prediction
Uncertainty quantification (UQ) is an important component of molecular p...
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Learning To Navigate The Synthetically Accessible Chemical Space Using Reinforcement Learning
Over the last decade, there has been significant progress in the field o...
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Autonomous discovery in the chemical sciences part II: Outlook
This two-part review examines how automation has contributed to differen...
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Autonomous discovery in the chemical sciences part I: Progress
This two-part review examines how automation has contributed to differen...
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The Synthesizability of Molecules Proposed by Generative Models
The discovery of functional molecules is an expensive and time-consuming...
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Retrosynthesis Prediction with Conditional Graph Logic Network
Retrosynthesis is one of the fundamental problems in organic chemistry. ...
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Learning retrosynthetic planning through self-play
The problem of retrosynthetic planning can be framed as one player game,...
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Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network
The prediction of organic reaction outcomes is a fundamental problem in ...
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