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UNiTE: Unitary N-body Tensor Equivariant Network with Applications to Quantum Chemistry.

, , , , , и . CoRR, (2021)

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Frederick Schaefer

Frederick Klauschen

Frederick Stober

Frederick Arndt

Frederick Chidume

 

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Application of Genetic Algorithms in Nanoscience: Cluster Geometry Optimization., , , , и . EvoWorkshops, том 2279 из Lecture Notes in Computer Science, стр. 92-101. Springer, (2002)Comment on Ä stationary-wave model of enzyme catalysis" by Carlo Canepa., , , и . J. Comput. Chem., 32 (2): 368-369 (2011)High-precision calculation of Hartree-Fock energy of crystals., , , и . J. Comput. Chem., 29 (13): 2098-2106 (2008)A massively multicore parallelization of the Kohn-Sham energy gradients., , , и . J. Comput. Chem., 31 (10): 2008-2013 (2010)OrbNet: Deep Learning for Quantum Chemistry Using Symmetry-Adapted Atomic-Orbital Features., , , , и . CoRR, (2020)Multi-task learning for electronic structure to predict and explore molecular potential energy surfaces., , , , , , , и . CoRR, (2020)#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol., , , , , , , , , и 42 other автор(ы). Int. J. High Perform. Comput. Appl., 37 (1): 28-44 (2023)Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution., , , , , , , и . J. Chem. Inf. Model., 59 (5): 2063-2078 (2019)UNiTE: Unitary N-body Tensor Equivariant Network with Applications to Quantum Chemistry., , , , , и . CoRR, (2021)