Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks
Schwalbe-Koda, Daniel, Tan, Aik Rui, Gómez-Bombarelli, Rafael
Published in Nature communications (24.08.2021)
Published in Nature communications (24.08.2021)
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Journal Article
Single-model uncertainty quantification in neural network potentials does not consistently outperform model ensembles
Tan, Aik Rui, Urata, Shingo, Goldman, Samuel, Dietschreit, Johannes C. B., Gómez-Bombarelli, Rafael
Published in npj computational materials (16.12.2023)
Published in npj computational materials (16.12.2023)
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Journal Article
Enhanced sampling of robust molecular datasets with uncertainty-based collective variables
Aik Rui Tan, Dietschreit, Johannes C B, Gomez-Bombarelli, Rafael
Published in arXiv.org (06.02.2024)
Published in arXiv.org (06.02.2024)
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Paper
Journal Article
Graph theory-based structural analysis on density anomaly of silica glass
Aik Rui Tan, Urata, Shingo, Yamada, Masatsugu, Gómez-Bombarelli, Rafael
Published in arXiv.org (23.08.2022)
Published in arXiv.org (23.08.2022)
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Paper
Journal Article
Representations of Materials for Machine Learning
Damewood, James, Karaguesian, Jessica, Lunger, Jaclyn R, Aik Rui Tan, Xie, Mingrou, Peng, Jiayu, Gómez-Bombarelli, Rafael
Published in arXiv.org (20.01.2023)
Published in arXiv.org (20.01.2023)
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Paper
Journal Article
Single-model uncertainty quantification in neural network potentials does not consistently outperform model ensembles
Aik Rui Tan, Urata, Shingo, Goldman, Samuel, Dietschreit, Johannes C B, Gómez-Bombarelli, Rafael
Published in arXiv.org (02.05.2023)
Published in arXiv.org (02.05.2023)
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Paper
Journal Article
Suppression of Rayleigh Scattering in Silica Glass by Codoping Boron and Fluorine: Molecular Dynamics Simulations with Force-Matching and Neural Network Potentials
Urata, Shingo, Nakamura, Nobuhiro, Tada, Tomofumi, Tan, Aik Rui, Gómez-Bombarelli, Rafael, Hosono, Hideo
Published in Journal of physical chemistry. C (03.02.2022)
Published in Journal of physical chemistry. C (03.02.2022)
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Journal Article
Graph theory-based structural analysis on density anomaly of silica glass
Tan, Aik Rui, Urata, Shingo, Yamada, Masatsugu, Gómez-Bombarelli, Rafael
Published in Computational materials science (05.06.2023)
Published in Computational materials science (05.06.2023)
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Journal Article
Representations of Materials for Machine Learning
Damewood, James, Karaguesian, Jessica, Lunger, Jaclyn R, Tan, Aik Rui, Xie, Mingrou, Peng, Jiayu, Gómez-Bombarelli, Rafael
Published in Annual review of materials research (03.07.2023)
Published in Annual review of materials research (03.07.2023)
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Journal Article