Nature

Deep contrastive learning of molecular conformation for efficient property prediction

Data-driven deep learning algorithms provide accurate prediction of high-level quantum-chemical molecular properties. However, their inputs must be constrained to the same quantum-chemical level of ...
Nature

Cross-property deep transfer learning framework for enhanced predictive analytics on small materials data

Artificial intelligence (AI) and machine learning (ML) have been increasingly used in materials science to build predictive models and accelerate discovery. For selected properties, availability of ...