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Thomas F. Miller III

Dynamic-Backbone Protein-Ligand Structure Prediction with Multiscale Generative Diffusion Models

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Sep 30, 2022
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Molecular-orbital-based Machine Learning for Open-shell and Multi-reference Systems with Kernel Addition Gaussian Process Regression

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Jul 17, 2022
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Molecular Dipole Moment Learning via Rotationally Equivariant Gaussian Process Regression with Derivatives in Molecular-orbital-based Machine Learning

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May 31, 2022
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Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical Space

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Apr 21, 2022
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Molecular Energy Learning Using Alternative Blackbox Matrix-Matrix Multiplication Algorithm for Exact Gaussian Process

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Sep 20, 2021
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UNiTE: Unitary N-body Tensor Equivariant Network with Applications to Quantum Chemistry

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Jun 06, 2021
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Multi-task learning for electronic structure to predict and explore molecular potential energy surfaces

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Nov 11, 2020
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OrbNet: Deep Learning for Quantum Chemistry Using Symmetry-Adapted Atomic-Orbital Features

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Jul 15, 2020
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Regression-clustering for Improved Accuracy and Training Cost with Molecular-Orbital-Based Machine Learning

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Sep 09, 2019
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A Universal Density Matrix Functional from Molecular Orbital-Based Machine Learning: Transferability across Organic Molecules

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Jan 10, 2019
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