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The last 5 uploaded publications
Constructing custom thermodynamics using deep learning
Xiaoli Chen, Beatrice W. Soh, Zi‐En Ooi, Eléonore Vissol-Gaudin, Haijun Yu, Konstantin ‘kostya’ Novoselov, Kedar Hippalgaonkar, Qianxiao Li (2023). Constructing custom thermodynamics using deep learning. Nature Computational Science, 4(1), pp. 66-85, DOI: 10.1038/s43588-023-00581-5.
Article346 days agoArtificial intelligence for advanced functional materials: Exploring current and future directions
Cristiano Malica, Konstantin ‘kostya’ Novoselov, Amanda S. Barnard, Sergei V. Kalinin, Steven R. Spurgeon, Karsten Reuter, M. Alducin, Volker L. Deringer, Gábor Csányi, Nicola Marzari, Shirong Huang, Gianaurelio Cuniberti, Qiushi Deng, Pablo Ordejón, Ivan Cole, Kamal Choudhary, Kedar Hippalgaonkar, Ruiming Zhu, O. Anatole von Lilienfeld, Mohamed Hibat-Allah, J. Álvarez, Giulia Cisotto, Alberto Zancanaro, Wolfgang Wenzel, Andrea C. Ferrari, A. Ustyuzhanin, Stephan Roche (2025). Artificial intelligence for advanced functional materials: Exploring current and future directions. Journal of Physics Materials, DOI: 10.1088/2515-7639/adc29d.
Article354 days agoMulti-property directed generative design of inorganic materials through Wyckoff-augmented transfer learning
Kedar Hippalgaonkar, Shuya Yamazaki, Wei Nong, Ruiming Zhu, Konstantin ‘kostya’ Novoselov, A. Ustyuzhanin (2025). Multi-property directed generative design of inorganic materials through Wyckoff-augmented transfer learning. Research Square (Research Square), DOI: 10.21203/rs.3.rs-6193239/v1.
Preprint354 days agoConstructing Custom Thermodynamics Using Deep Learning
Xiaoli Chen, Beatrice W. Soh, Zi‐En Ooi, Eléonore Vissol-Gaudin, Haijun Yu, Konstantin ‘kostya’ Novoselov, Kedar Hippalgaonkar, Qianxiao Li (2023). Constructing Custom Thermodynamics Using Deep Learning. arXiv (Cornell University), DOI: 10.48550/arxiv.2308.04119.
Preprint346 days agoArtificial intelligence for advanced functional materials: Exploring current and future directions
Cristiano Malica, Konstantin ‘kostya’ Novoselov, Amanda S. Barnard, Sergei V. Kalinin, Steven R. Spurgeon, Karsten Reuter, M. Alducin, Volker L. Deringer, Gábor Csányi, Nicola Marzari, Shirong Huang, Gianaurelio Cuniberti, Qiushi Deng, Pablo Ordejón, Ivan Cole, Kamal Choudhary, Kedar Hippalgaonkar, Ruiming Zhu, O. Anatole von Lilienfeld, Mohamed Hibat-Allah, J. Álvarez, Giulia Cisotto, Alberto Zancanaro, Wolfgang Wenzel, Andrea C. Ferrari, A. Ustyuzhanin, Stephan Roche (2025). Artificial intelligence for advanced functional materials: Exploring current and future directions. Journal of Physics Materials, DOI: 10.1088/2515-7639/adc29d.
Article317 days ago