Crystal diffusion variational autoencoder for periodic material generation T Xie, X Fu, OE Ganea, R Barzilay, T Jaakkola The Tenth International Conference on Learning Representations (ICLR), 2021 | 165 | 2021 |
Forces are not enough: Benchmark and critical evaluation for machine learning force fields with molecular simulations X Fu, Z Wu, W Wang, T Xie, S Keten, R Gomez-Bombarelli, T Jaakkola Transactions on Machine Learning Research (TMLR), 2022 | 126 | 2022 |
Learning to Jump from Pixels GB Margolis, T Chen, K Paigwar, X Fu, D Kim, S bae Kim, P Agrawal 5th Annual Conference on Robot Learning (CoRL), 2021 | 69 | 2021 |
Artificial intelligence for science in quantum, atomistic, and continuum systems X Zhang, L Wang, J Helwig, Y Luo, C Fu, Y Xie, M Liu, Y Lin, Z Xu, K Yan, ... arXiv preprint arXiv:2307.08423, 2023 | 63 | 2023 |
Learning Task Informed Abstractions X Fu, G Yang, P Agrawal, T Jaakkola International Conference on Machine Learning (ICML), 3480-3491, 2021 | 58 | 2021 |
Mattergen: a generative model for inorganic materials design C Zeni, R Pinsler, D Zügner, A Fowler, M Horton, X Fu, S Shysheya, ... arXiv preprint arXiv:2312.03687, 2023 | 32 | 2023 |
Simulate time-integrated coarse-grained molecular dynamics with multi-scale graph networks X Fu, T Xie, NJ Rebello, BD Olsen, T Jaakkola Transactions on Machine Learning Research (TMLR), 2022 | 27* | 2022 |
The impact of large language models on scientific discovery: a preliminary study using gpt-4 MR AI4Science, MA Quantum arXiv preprint arXiv:2311.07361, 2023 | 16 | 2023 |
Modelling and analysis of tagging networks in Stack Exchange Communities X Fu, S Yu, AR Benson Journal of Complex Networks 8 (5), cnz045, 2020 | 11 | 2020 |
Fragment-based sequential translation for molecular optimization B Chen, X Fu, R Barzilay, T Jaakkola arXiv preprint arXiv:2111.01009, 2021 | 8 | 2021 |
Learning to See Physical Properties with Active Sensing Motor Policies GB Margolis, X Fu, Y Ji, P Agrawal Conference on Robot Learning (CoRL), 2023 | 7 | 2023 |
MOFDiff: Coarse-grained Diffusion for Metal-Organic Framework Design X Fu, T Xie, AS Rosen, T Jaakkola, J Smith arXiv preprint arXiv:2310.10732, 2023 | 5 | 2023 |
Virtual Node Graph Neural Network for Full Phonon Prediction R Okabe, A Chotrattanapituk, A Boonkird, N Andrejevic, X Fu, ... arXiv preprint arXiv:2301.02197, 2023 | 1 | 2023 |
Thermodynamically Informed Multimodal Learning of High-Dimensional Free Energy Models in Molecular Coarse Graining BR Duschatko, X Fu, C Owen, Y Xie, A Musaelian, T Jaakkola, B Kozinsky arXiv preprint arXiv:2405.19386, 2024 | | 2024 |
A Recipe for Charge Density Prediction X Fu, A Rosen, K Bystrom, R Wang, A Musaelian, B Kozinsky, T Smidt, ... arXiv preprint arXiv:2405.19276, 2024 | | 2024 |
Latent Space Simulator for Unveiling Molecular Free Energy Landscapes and Predicting Transition Dynamics S Dobers, H Stark, X Fu, D Beaini, S Günnemann NeurIPS 2023 AI for Science Workshop, 2023 | | 2023 |
Learning Interatomic Potentials at Multiple Scales X Fu, A Musaelian, A Johansson, T Jaakkola, B Kozinsky arXiv preprint arXiv:2310.13756, 2023 | | 2023 |