Open catalyst 2020 (OC20) dataset and community challenges L Chanussot, A Das, S Goyal, T Lavril, M Shuaibi, M Riviere, K Tran, ... Acs Catalysis 11 (10), 6059-6072, 2021 | 403 | 2021 |
The Open Catalyst 2022 (OC22) dataset and challenges for oxide electrocatalysts R Tran, J Lan, M Shuaibi, BM Wood, S Goyal, A Das, J Heras-Domingo, ... ACS Catalysis 13 (5), 3066-3084, 2023 | 79 | 2023 |
An introduction to electrocatalyst design using machine learning for renewable energy storage CL Zitnick, L Chanussot, A Das, S Goyal, J Heras-Domingo, C Ho, W Hu, ... arXiv preprint arXiv:2010.09435, 2020 | 71 | 2020 |
Rotation invariant graph neural networks using spin convolutions M Shuaibi, A Kolluru, A Das, A Grover, A Sriram, Z Ulissi, CL Zitnick arXiv preprint arXiv:2106.09575, 2021 | 68 | 2021 |
Gemnet-oc: developing graph neural networks for large and diverse molecular simulation datasets J Gasteiger, M Shuaibi, A Sriram, S Günnemann, Z Ulissi, CL Zitnick, ... arXiv preprint arXiv:2204.02782, 2022 | 53 | 2022 |
Forcenet: A graph neural network for large-scale quantum calculations W Hu, M Shuaibi, A Das, S Goyal, A Sriram, J Leskovec, D Parikh, ... arXiv preprint arXiv:2103.01436, 2021 | 53 | 2021 |
Spherical channels for modeling atomic interactions L Zitnick, A Das, A Kolluru, J Lan, M Shuaibi, A Sriram, Z Ulissi, B Wood Advances in Neural Information Processing Systems 35, 8054-8067, 2022 | 39 | 2022 |
Enabling robust offline active learning for machine learning potentials using simple physics-based priors M Shuaibi, S Sivakumar, RQ Chen, ZW Ulissi Machine Learning: Science and Technology 2 (2), 025007, 2020 | 32 | 2020 |
Open challenges in developing generalizable large-scale machine-learning models for catalyst discovery A Kolluru, M Shuaibi, A Palizhati, N Shoghi, A Das, B Wood, CL Zitnick, ... ACS Catalysis 12 (14), 8572-8581, 2022 | 30 | 2022 |
Transfer learning using attentions across atomic systems with graph neural networks (TAAG) A Kolluru, N Shoghi, M Shuaibi, S Goyal, A Das, CL Zitnick, Z Ulissi The Journal of Chemical Physics 156 (18), 2022 | 21 | 2022 |
How do graph networks generalize to large and diverse molecular systems J Gasteiger, M Shuaibi, A Sriram, S Günnemann, Z Ulissi, CL Zitnick, ... arXiv preprint arXiv 2204, 2022 | 14 | 2022 |
Adsorbml: Accelerating adsorption energy calculations with machine learning J Lan, A Palizhati, M Shuaibi, BM Wood, B Wander, A Das, M Uyttendaele, ... arXiv e-prints, arXiv: 2211.16486, 2022 | 13 | 2022 |
Brook Wander, Abhishek Das, Matt Uyttendaele, C Lawrence Zitnick, and Zachary W Ulissi. Adsorbml: Accelerating adsorption energy calculations with machine learning J Lan, A Palizhati, M Shuaibi, BM Wood arXiv preprint arXiv:2211.16486 4, 2022 | 8 | 2022 |
Nima Shoghi, et al. The open catalyst 2022 (oc22) dataset and challenges for oxide electrocatalysis R Tran, J Lan, M Shuaibi, S Goyal, BM Wood, A Das, J Heras-Domingo, ... arXiv preprint arXiv:2206.08917, 2022 | 8 | 2022 |
Nima Shoghi, et al R Tran, J Lan, M Shuaibi, BM Wood, S Goyal, A Das, J Heras-Domingo, ... The open catalyst, 3066-3084, 2022 | 8 | 2022 |
AdsorbML: a leap in efficiency for adsorption energy calculations using generalizable machine learning potentials J Lan, A Palizhati, M Shuaibi, BM Wood, B Wander, A Das, M Uyttendaele, ... npj Computational Materials 9 (1), 172, 2023 | 5 | 2023 |
The Open Catalyst 2020 (OC20) Dataset and Community Challenges. arXiv e-prints 2020 L Chanussot, A Das, S Goyal, T Lavril, M Shuaibi, M Riviere, K Tran, ... arXiv preprint arXiv:2010.09990, 2010 | 3 | 2010 |
Chemical Properties from Graph Neural Network-Predicted Electron Densities EM Sunshine, M Shuaibi, ZW Ulissi, JR Kitchin The Journal of Physical Chemistry C 127 (48), 23459-23466, 2023 | 2 | 2023 |
AmpTorch: A Python package for scalable fingerprint-based neural network training on multi-element systems with integrated uncertainty quantification M Shuaibi, Y Hu, X Lei, BM Comer, M Adams, J Paras, RQ Chen, E Musa, ... Journal of Open Source Software 8 (87), 5035, 2023 | 2 | 2023 |
The Open Catalyst Challenge 2021: Competition Report. A Das, M Shuaibi, A Palizhati, S Goyal, A Grover, A Kolluru, J Lan, A Rizvi, ... NeurIPS (Competition and Demos), 29-40, 2021 | 2 | 2021 |