Tuesday, March 5, 2024
3:00PM - 3:36PM
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K60.00001: Overcoming the limits of approximate electronic structure models in machine learning accelerated materials discovery
Invited Speaker:
Heather Kulik
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Tuesday, March 5, 2024
3:36PM - 3:48PM
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K60.00002: Accelerating Computational Chemistry and Materials Science Research with Azure Quantum Elements
Martin Suchara
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Tuesday, March 5, 2024
3:48PM - 4:00PM
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K60.00003: Accelerating materials discovery using integrated deep machine learning approaches
Weiyi Xia, Ling Tang, Huaijun Sun, Chao Zhang, Kai-Ming Ho, Gayatri Viswanathan, Kirill Kovnir, Cai-Zhuang Wang
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Tuesday, March 5, 2024
4:00PM - 4:12PM
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K60.00004: Equivariant Graph Neural Networks for Predicting Spin-Crossover Energy in Transition Metal Complexes
Angel M Albavera Mata, Eric C Fonseca, Pawan Prakash, Samuel B Trickey, Richard G Hennig
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Tuesday, March 5, 2024
4:12PM - 4:24PM
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K60.00005: Incorporating explicit electrostatic interactions in machine learning potentials
Max Veit, Miguel Caro
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Tuesday, March 5, 2024
4:24PM - 4:36PM
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K60.00006: Designing Coarse-Grained Representations for Soft Materials using Attentive Message-Passing
John C Maier, Chun-I Wang, Nicholas E Jackson
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Tuesday, March 5, 2024
4:36PM - 5:12PM
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K60.00007: ML Gradients in Molecular Simulations
Invited Speaker:
Rafael Gomez-Bombarelli
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Tuesday, March 5, 2024
5:12PM - 5:24PM
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K60.00008: Transferable diversity – a data-driven representation of chemical space
Stefan Vuckovic, Tim Gould, Bun Chan, Stephen G Dale, Stephen G Dale
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Tuesday, March 5, 2024
5:24PM - 5:36PM
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K60.00009: Active-Learning for Machine-Learned Interatomic Potentials; The Example of Strongly Anharmonic Materials
Kisung Kang, Christian Carbogno, Matthias Scheffler
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Tuesday, March 5, 2024
5:36PM - 5:48PM
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K60.00010: Electronic Structures of Ternary Compounds GeSbTe Based on Machine Learning Empirical Pseudopotentials
Sungmo Kang, Rokyeon Kim, Young-Woo Son
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Tuesday, March 5, 2024
5:48PM - 6:00PM
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K60.00011: Anharmonicity in cubic boron arsenide: a machine-learning based force-field study
Martin Callsen, Mei-Yin Chou
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