Smarter Predictions, Reliable Design.

Drug discovery starts with better property predictions on out-of-distribution molecules. Neopoly improves the extrapolation capabilities of your predictive model using causality then leverages it to discover your optimal molecule.

Causal Molecular Machine Learning for Solubility Prediction, Feature Attribution, and Molecular Optimization
Authors: Christian Natajaya(1), Jackson Burns(2) and Lucas Attia(2)
(1)Neopoly Ltd, London, United Kingdom
(2)Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA

Smarter Predictions, Reliable Design.

Drug discovery starts with better property predictions on out-of-distribution molecules. Neopoly improves the extrapolation capabilities of your predictive model using causality then leverages it to discover your optimal molecule.

Causal Molecular Machine Learning for Solubility Prediction, Feature Attribution, and Molecular Optimization

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