| A generative model for inorganic materials design C Zeni, R Pinsler, D Zügner, A Fowler, M Horton, X Fu, Z Wang, ... Nature, 1-3, 2025 | 138* | 2025 |
| Mattersim: A deep learning atomistic model across elements, temperatures and pressures H Yang, C Hu, Y Zhou, X Liu, Y Shi, J Li, G Li, Z Chen, S Chen, C Zeni, ... arXiv preprint arXiv:2405.04967, 2024 | 41 | 2024 |
| 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 | 40 | 2023 |
| Quantum vibronic effects on the electronic properties of solid and molecular carbon A Kundu, M Govoni, H Yang, M Ceriotti, F Gygi, G Galli Physical Review Materials 5 (7), L070801, 2021 | 28 | 2021 |
| Long-short-range message-passing: A physics-informed framework to capture non-local interaction for scalable molecular dynamics simulation Y Li, Y Wang, L Huang, H Yang, X Wei, J Zhang, T Wang, Z Wang, B Shao, ... arXiv preprint arXiv:2304.13542, 2023 | 22 | 2023 |
| Computational protocol to evaluate electron–phonon interactions within density matrix perturbation theory H Yang, M Govoni, A Kundu, G Galli Journal of Chemical Theory and Computation 18 (10), 6031-6042, 2022 | 12 | 2022 |
| Combined first-principles calculations of electron–electron and electron–phonon self-energies in condensed systems H Yang, M Govoni, A Kundu, G Galli Journal of Chemical Theory and Computation 17 (12), 7468-7476, 2021 | 11 | 2021 |
| Improving the efficiency of GW calculations with approximate spectral decompositions of dielectric matrices H Yang, M Govoni, G Galli The Journal of Chemical Physics 151 (22), 2019 | 11 | 2019 |
| Training-free Multi-objective Diffusion Model for 3D Molecule Generation X Han, C Shan, Y Shen, C Xu, H Yang, X Li, D Li International Conference on Learning Representations 2024, 2024 | 9 | 2024 |
| Acceleration without disruption: DFT software as a service F Ju, X Wei, L Huang, AJ Jenkins, L Xia, J Zhang, J Zhu, H Yang, B Shao, ... Journal of Chemical Theory and Computation 20 (24), 10838-10851, 2024 | 5 | 2024 |
| Overcoming the size limit of first principles molecular dynamics simulations with an in-distribution substructure embedding active learner L Kong, J Li, L Sun, H Yang, H Hao, C Chen, N Artrith, JAG Torres, Z Lu, ... arXiv preprint arXiv:2311.08177, 2023 | 2 | 2023 |
| Electron-Electron and Electron-Phonon Interactions in Semiconductors and Insulators from Many-Body Perturbation Theory H Yang The University of Chicago, 2021 | 1 | 2021 |
| NatureLM: Deciphering the Language of Nature for Scientific Discovery Y Xia, P Jin, S Xie, L He, C Cao, R Luo, G Liu, Y Wang, Z Liu, YJ Chen, ... arXiv preprint arXiv:2502.07527, 2025 | | 2025 |
| Efficient and Scalable Density Functional Theory Hamiltonian Prediction through Adaptive Sparsity E Luo, X Wei, L Huang, Y Li, H Yang, Z Wang, C Liu, Z Xia, J Zhang, ... arXiv:2502.01171, 2025 | | 2025 |
| E2Former: A Linear-time Efficient and Equivariant Transformer for Scalable Molecular Modeling Y Li, L Huang, Z Ding, C Wang, X Wei, H Yang, Z Wang, C Liu, Y Shi, ... arXiv:2501.19216, 2025 | | 2025 |
| Atomate2: Modular workflows for materials science A Ganose, H Sahasrabuddhe, M Asta, K Beck, T Biswas, A Bonkowski, ... ChemRxiv, 1-66, 2025 | | 2025 |
| Electron-phonon interactionin molecules and solids using hybrid functionals H Yang, A Kundu, M Govoni, G Galli APS March Meeting Abstracts 2022, G48. 010, 2022 | | 2022 |
| Implementation, validation and applications of electron-phonon calculations to large systems H Yang, M Govoni, G Galli APS March Meeting Abstracts 2021, P20. 013, 2021 | | 2021 |
| Coupling many-body-perturbation-theory calculations of electron-electron and electron-phonon coupling H Yang, M Govoni, G Galli Bulletin of the American Physical Society 65, 2020 | | 2020 |
| Effect of electron-phonon interaction on the opto-electronic properties of semiconducting nanoparticles H Yang, M Govoni, G Galli APS March Meeting Abstracts 2019, X11. 007, 2019 | | 2019 |
Ziheng Lu (陆子恒)Microsoft Researchایمیل تأیید شده در microsoft.com
