Computational Sciences and Engineering Division Research Highlights

Research Highlights

Training runs with molecules of 20 atoms or less. Results are shown for control (blue) and drug replacement with recombination (green). A) Histogram showing number of new molecules produced in control run for different drug-likeness scores. B) Histogram showing number of new molecules produced in our approach using updates to the training data for different drug-likeness scores. C) A few sample new molecules from the drug replacement with recombination run. CSED ORNL Computational Sciences and Engineering

Using GANs with Adaptive Training Data to Search for New Molecules

March 15, 2021

Generative machine learning models, including GANs (Generative Adversarial Networks), are a powerful tool toward searching chemical space for desired functionalities.

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Computational Sciences and Engineering Division

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Using GANs with Adaptive Training Data to Search for New Molecules

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Using GANs with Adaptive Training Data to Search for New Molecules

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