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09/30/2022
Dynamic-Backbone Protein-Ligand Structure Prediction with Multiscale Generative Diffusion Models
Molecular complexes formed by proteins and small-molecule ligands are ub...
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07/17/2022
Molecular-orbital-based Machine Learning for Open-shell and Multi-reference Systems with Kernel Addition Gaussian Process Regression
We introduce a novel machine learning strategy, kernel addition Gaussian...
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05/31/2022
Molecular Dipole Moment Learning via Rotationally Equivariant Gaussian Process Regression with Derivatives in Molecular-orbital-based Machine Learning
This study extends the accurate and transferable molecular-orbital-based...
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04/21/2022
Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical Space
We introduce an unsupervised clustering algorithm to improve training ef...
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09/20/2021
Molecular Energy Learning Using Alternative Blackbox Matrix-Matrix Multiplication Algorithm for Exact Gaussian Process
We present an application of the blackbox matrix-matrix multiplication (...
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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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11/03/2019
Dimension-free path-integral molecular dynamics without preconditioning
Convergence with respect to imaginary-time discretization (i.e., the num...
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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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09/04/2019
Regression-clustering for Improved Accuracy and Training Cost with Molecular-Orbital-BasedMachine Learning
Machine learning (ML) in the representation of molecular-orbital-based (...
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01/10/2019