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05/31/2021
UNiTE: Unitary N-body Tensor Equivariant Network with Applications to Quantum Chemistry
Equivariant neural networks have been successful in incorporating variou...
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11/05/2020
Multi-task learning for electronic structure to predict and explore molecular potential energy surfaces
We refine the OrbNet model to accurately predict energy, forces, and oth...
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07/15/2020
OrbNet: Deep Learning for Quantum Chemistry Using Symmetry-Adapted Atomic-Orbital Features
We introduce a machine learning method in which energy solutions from th...
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09/04/2019
Regression-clustering for Improved Accuracy and Training Cost with Molecular-Orbital-Based Machine Learning
Machine learning (ML) in the representation of molecular-orbital-based (...
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01/10/2019
