Optimal Molecular Design: Generative Active Learning Combining REINVENT with Precise Binding Free Energy Ranking Simulations
Active learning (AL) is a specific instance of sequential experimental design and uses
machine learning to intelligently choose the next data point or batch of molecular structures …
machine learning to intelligently choose the next data point or batch of molecular structures …
Guided Multi-objective Generative AI to Enhance Structure-based Drug Design
Generative AI has the potential to revolutionize drug discovery. Yet, despite recent advances
in machine learning, existing models cannot generate molecules that satisfy all desired …
in machine learning, existing models cannot generate molecules that satisfy all desired …
Optimal Molecular Design: Generative Active Learning Combining REINVENT with Absolute Binding Free Energy Simulations
Active learning (AL) is a specific instance of sequential experimental design and uses
machine learning to intelligently choose the next data point or batch of molecular structures …
machine learning to intelligently choose the next data point or batch of molecular structures …