Thursday, March 7, 2024
11:30AM - 12:06PM
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T60.00001: Exploring equivariant models for electronic properties
Invited Speaker:
Mihail Bogojeski
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Thursday, March 7, 2024
12:06PM - 12:18PM
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T60.00002: Neural Network Backflow for ab initio quantum chemistry in second quantization
An-Jun Liu, Bryan K Clark
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Thursday, March 7, 2024
12:18PM - 12:30PM
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T60.00003: Avoiding a reproducibility crisis in deep learning for surrogate potentials: How massively parallel programming, millions of training steps, and numerics combine to create non-determinism in models and what this means for the simulated physics
Ada Sedova, Ganesh Sivaraman, Mark Coletti, Wael Elwasif, Micholas D Smith, Oscar Hernandez
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Thursday, March 7, 2024
12:30PM - 12:42PM
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T60.00004: Free energy simulations with machine learning-based forcefields for prediction of thermodynamic properties of molten salts
Vyacheslav Bryantsev, Luke D Gibson, Rajni Chahal, Santanu Roy
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Thursday, March 7, 2024
12:42PM - 12:54PM
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T60.00005: JARVIS-Leaderboard: Large Scale Benchmark of Materials Design Methods
Kamal Choudhary
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Thursday, March 7, 2024
12:54PM - 1:06PM
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T60.00006: First-principles study of THz dielectric properties of liquid molecules with a machine learning model for dipole moments
Tomohito Amano, Yamazaki Tamio, Shinji Tsuneyuki
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Thursday, March 7, 2024
1:06PM - 1:18PM
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T60.00007: Machine learning molecular conformational energies using semi-local density fingerprints
Yang Yang, Zachary M Sparrow, Brian G Ernst, Trine K Quady, Zhuofan Shen, Richard Kang, Justin Lee, Yan Yang, Lijie Tu, Robert A Distasio
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Thursday, March 7, 2024
1:18PM - 1:30PM
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T60.00008: Spectroscopy of two-dimensional interacting lattice electrons using symmetry-awareneural backflow transformations
Imelda Romero, Jannes Nys, Giuseppe Carleo
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Thursday, March 7, 2024
1:30PM - 1:42PM
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T60.00009: Using Machine Learning to Predict the Adsorption Properties of Thiophene (C4H4S)
Walter F Malone, Soleil Chapman
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Thursday, March 7, 2024
1:42PM - 1:54PM
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T60.00010: Machine Learned Interatomic Potentials to Predict Solvatochromic and Stokes Shifts
Carlo Maino, Nicholas D Hine, Vasilios G Stavros, Natércia Rodrigues
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Thursday, March 7, 2024
1:54PM - 2:06PM
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T60.00011: Electronic stopping power predictions from machine learning
Cheng-Wei Lee, Logan Ward, Ben Blaiszik, Ian Foster, Andre Schleife
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Thursday, March 7, 2024
2:06PM - 2:18PM
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T60.00012: Predicting Properties of van der Waals Magnets using Graph Neural Networks
Peter Minch, Romakanta Bhattarai, Trevor David Rhone
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Thursday, March 7, 2024
2:18PM - 2:30PM
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T60.00013: Optimizing machine learning electronic structure methods based on the one-electron reduced density matrix
Nicolas J Viot, Xuecheng Shao, Michele Pavanello
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