Thursday, March 17, 2022
11:30AM - 11:42AM
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T32.00001: Deep reinforcement learning for predicting kinetic pathways to surface reconstruction in a ternary alloy
Zhonglin Cao, junwoon Yoon, Rajesh Raju, Yuyang Wang, Robert Burnley, Andrew Gellman, Amir Barati Farimani, Zachary Ulissi
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Thursday, March 17, 2022
11:42AM - 11:54AM
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T32.00002: Featurization and Regression Analysis of Stability of Dilute Bimetallic Catalyst Surfaces
Isabel Diersen, Cameron J Owen, Steven B Torrisi, Jin Soo Lim, Lixin Sun, Boris Kozinsky
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Thursday, March 17, 2022
11:54AM - 12:06PM
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T32.00003: Structure motif–centric machine learning framework for inorganic crystalline systems
Qimin Yan, Huta Banjade, Sandro Hauri, Shanshan Zhang, Francesco Ricci, Weiyi Gong, Geoffroy Hautier, Slobodan Vucetic
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Thursday, March 17, 2022
12:06PM - 12:18PM
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T32.00004: Prediction of optical spectra of BeZnO alloys using machine learning
Cindy Wong, Andre Schleife
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Thursday, March 17, 2022
12:18PM - 12:30PM
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T32.00005: Stability of copper-based alloys investigated through active learning
Angel Diaz Carral, Maria Fyta
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Thursday, March 17, 2022
12:30PM - 12:42PM
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T32.00006: Bias-imbalance in data-driven materials science: a case study on MODNet
Pierre-Paul De Breuck, Matthew L Evans, Gian-Marco Rignanese
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Thursday, March 17, 2022
12:42PM - 12:54PM
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T32.00007: Ligand optimization of exchange interaction in Co(II) dimer single molecule magnet by machine learning
Sijin Ren, Eric C Fonseca, William Perry, Hai-Ping Cheng, Xiaoguang Zhang, Richard G Hennig
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Thursday, March 17, 2022
12:54PM - 1:06PM
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T32.00008: Neural-Network Predictive Modeling of Physical Properties in Binary Magnetic and Non-Magnetic Alloys
Sairam Tangirala, Massimiliano L Pasini, Markus Eisenbach, Ying-Wai Li
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Thursday, March 17, 2022
1:06PM - 1:18PM
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T32.00009: A thorough descriptor search to machine learn the lattice thermal conductivity of half-Heusler alloys
Dipanwita Bhattacharjee, Krishnaraj Kundavu, Parul R Raghuvanshi, Deepanshi Saraswat, Amrita Bhattacharya
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Thursday, March 17, 2022
1:18PM - 1:30PM
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T32.00010: Bayesian optimization for the traversal of molecular properties
William Perry, Sijin Ren, Eric C Fonseca, Hai-Ping Cheng, Richard G Hennig, Xiaoguang Zhang
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