[1] Open Catalyst Project - Public Leaderboard OC20. URL https://opencatalystproject.org/leaderboard.html.
[2] Quantum Espresso - pw.x input description: startingpot. URL https://www.quantum-epsilon.org/Doc/INPUT_PW.html#idm899.
[3] David G. T. Barrett, Felix Hill, Adam Santoro, Ari S. Morcos, and Timothy Lillicrap. Measuring abstract reasoning in neural networks, 2018.
[4] Peter W Battaglia, Jessica B Hamrick, Victor Bapst, Alvaro Sanchez-Gonzalez, Vinicius Zambaldi, Mateusz Malinowski, Andrea Tacchetti, David Raposo, Adam Santoro, Ryan Faulkner, et al. Relational inductive biases, deep learning, and graph networks. arXiv preprint arXiv:1806.01261, 2018.
[5] Felix Brockherde, Leslie Vogt, Li Li, Mark E. Tuckerman, Kieron Burke, and Klaus-Robert Müller. Bypassing the Kohn-Sham equations with machine learning. Nature Communications, 8(1):872, October 2017. ISSN 2041-1723. doi: 10.1038/s41467-017-00839-3. URL https://www.nature.com/articles/s41467-017-00839-3. Number: 1 Publisher: Nature Publishing Group.
[6] Michael M. Bronstein, Joan Bruna, Taco Cohen, and Petar Velicković. Geometric deep learning: Grids, groups, graphs, geodesics, and gauges, 2021.
[7] Michael Chang, Alyssa L. Dayan, Franziska Meier, Thomas L. Griffiths, Sergey Levine, and Amy Zhang. Neural constraint satisfaction: Hierarchical abstraction for combinatorial generalization in object rearrangement, 2023.
[8] Lowik Chanussot, Abhishek Das, Siddharth Goyal, Thibaut Lavril, Muhammed Shuaibi, Morgane Riviere, Kevin Tran, Javier Heras-Domingo, Caleb Ho, Weihua Hu, Aini Palizhati, Anuroop Sriram, Brandon Wood, Junwooong Yoon, Devi Parikh, C. Lawrence Zitnick, and Zachary Ulissi. Open Catalyst 2020 (OC20) Dataset and Community Challenges. ACS Catalysis, 11(10):6059-6072, May 2021. doi: 10.1021/acscatal.0c04525. URL https://doi.org/10.1021/acscatal.0c04525. Publisher: American Chemical Society.
[9] Matthew J. Colbrook, Vegard Antun, and Anders C. Hansen. The difficulty of computing stable and accurate neural networks: On the barriers of deep learning and smalersquo; s 18th problem. Proceedings of the National Academy of Sciences, 119(12), Mar 2022. doi: 10.1073/pnas.2107151119. URL https://doi.org/10.1073%2Fpnas.2107151119.
[10] Chrisantha Fernando. Design for a darwinian brain: Part 1. philosophy and neuroscience, 2013.
[11] Johannes Gasteiger, Janek Groß, and Stephan Günneumann. Directional message passing for molecular graphs. arXiv preprint arXiv:2003.03123, 2020.
[12] Johannes Gasteiger, Florian Becker, and Stephan Gunnemann. Gemnet: Universal directional graph neural networks for molecules. Advances in Neural Information Processing Systems, 34:6790-6802, 2021.
[13] Johannes Gasteiger, Muhammed Shuaibi, Anuroop Sriram, Stephan Gunnemann, Zachary Ulissi, C. Lawrence Zitnick, and Abhishek Das. Gemnet-oc: Developing graph neural networks for large and diverse molecular simulation datasets, 2022.
[14] Mario Geiger and Tess Smidt. e3nn: Euclidean neural networks, 2022. URL https://arxiv.org/abs/2207.09453.
[15] P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H.-Y. Ko, A. Kokalj, E. Kucikbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H.-V. Nguyen, A. Otero-de-la Roza, L. Paulatto, S. Ponce, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni. Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics: Condensed Matter, 29(46):465901, October 2017. ISSN 0953-8984. doi: 10. 1088/1361-648X/aa8f79. URL https://doi.org/10.1088/1361-648x/aa8f79. Publisher: IOP Publishing.
[16] Paolo Giannozzi, Stefano Baroni, Nicola Bonini, Matteo Calandra, Roberto Car, Carlo Cavazzoni, Davide Ceresoli, Guido L Chiarotti, Matteo Cococcioni, Ismaila Dabo, Andrea Dal Corso, Stefano de Gironcoli, Stefano Fabris, Guido Fratesi, Ralph Gebauer, Uwe Gerstmann, Christos Gougoussis, Anton Kokalj, Michele Lazzeri, Layla Martin-Samos, Nicola Marzari, Francesco Mauri, Riccardo Mazzarello, Stefano Paolini, Alfredo Pasquarello, Lorenzo Paulatto, Carlo Sbraccia, Sandro Scandolo, Gabriele