@article{yang2024mattersim,title={
Mattersim: A deep learning atomistic model across elements,
temperatures and pressures
},author={Yang, Han and Hu, Chenxi and Zhou, Yichi and Liu, Xixian and Shi, Yu and Li, Jielan and Li, Guanzhi and Chen, Zekun and Chen, Shuizhou and Zeni, Claudio and others},journal={arXiv preprint arXiv:2405.04967},year={2024},doi={10.48550/arXiv.2405.04967},dimensions={true},}
MatterGen
MatterGen: a generative model for inorganic materials design
Claudio
Zeni, Robert
Pinsler, Daniel
Zügner, Andrew
Fowler, Matthew
Horton, Xiang
Fu, Sasha
Shysheya, Jonathan
Crabbé, Lixin
Sun, Jake
Smith, Bichlien
Nguyen, Hannes
Schulz, Sarah
Lewis, Chin-Wei
Huang, Ziheng
Lu, Yichi
Zhou, Han
Yang, Hongxia
Hao, Jielan
Li, Ryota
Tomioka, and Tian
Xie
@article{zeni2024mattergengenerativemodelinorganic,title={MatterGen: a generative model for inorganic materials design},author={Zeni, Claudio and Pinsler, Robert and Zügner, Daniel and Fowler, Andrew and Horton, Matthew and Fu, Xiang and Shysheya, Sasha and Crabbé, Jonathan and Sun, Lixin and Smith, Jake and Nguyen, Bichlien and Schulz, Hannes and Lewis, Sarah and Huang, Chin-Wei and Lu, Ziheng and Zhou, Yichi and Yang, Han and Hao, Hongxia and Li, Jielan and Tomioka, Ryota and Xie, Tian},year={2024},eprint={2312.03687},archiveprefix={arXiv},primaryclass={cond-mat.mtrl-sci},doi={10.48550/arXiv.2312.03687},dimensions={true},}
LSR-MP
Long-Short-Range Message-Passing: A Physics-Informed Framework to Capture Non-Local Interaction for Scalable Molecular Dynamics Simulation
Yunyang
Li, Yusong
Wang, Lin
Huang, Han
Yang, Xinran
Wei, Jia
Zhang, Tong
Wang, Zun
Wang, Bin
Shao, and Tie-Yan
Liu
In The Twelfth International Conference on Learning Representations, 2024
@inproceedings{li2024longshortrange,title={Long-Short-Range Message-Passing: A Physics-Informed Framework to Capture Non-Local Interaction for Scalable Molecular Dynamics Simulation},author={Li, Yunyang and Wang, Yusong and Huang, Lin and Yang, Han and Wei, Xinran and Zhang, Jia and Wang, Tong and Wang, Zun and Shao, Bin and Liu, Tie-Yan},booktitle={The Twelfth International Conference on Learning Representations},year={2024},doi={10.48550/arXiv.2304.13542},dimensions={true},}
Acceleration without Disruption: DFT Software as a Service
Fusong
Ju, Xinran
Wei, Lin
Huang, Andrew J
Jenkins, Leo
Xia, Jia
Zhang, Jianwei
Zhu, Han
Yang, Bin
Shao, Peggy
Dai, and
others
@article{ju2024acceleration,title={Acceleration without Disruption: DFT Software as a Service},author={Ju, Fusong and Wei, Xinran and Huang, Lin and Jenkins, Andrew J and Xia, Leo and Zhang, Jia and Zhu, Jianwei and Yang, Han and Shao, Bin and Dai, Peggy and others},journal={arXiv preprint arXiv:2406.11185},year={2024},doi={10.48550/arXiv.2406.11185},dimensions={true}}
2023
Training-free Multi-objective Diffusion Model for 3D Molecule Generation
Xu
Han, Caihua
Shan, Yifei
Shen, Can
Xu, Han
Yang, Xiang
Li, and Dongsheng
Li
In The Twelfth International Conference on Learning Representations, 2023
@inproceedings{han2023training,title={Training-free Multi-objective Diffusion Model for 3D Molecule Generation},author={Han, Xu and Shan, Caihua and Shen, Yifei and Xu, Can and Yang, Han and Li, Xiang and Li, Dongsheng},booktitle={The Twelfth International Conference on Learning Representations},year={2023},}
IDEAL
Overcoming the size limit of first principles molecular dynamics simulations with an in-distribution substructure embedding active learner
Lingyu
Kong, Jielan
Li, Lixin
Sun, Han
Yang, Hongxia
Hao, Chi
Chen, Nongnuch
Artrith, Jose Antonio Garrido
Torres, Ziheng
Lu, and Yichi
Zhou
@article{kong2023overcoming,title={Overcoming the size limit of first principles molecular dynamics simulations with an in-distribution substructure embedding active learner},author={Kong, Lingyu and Li, Jielan and Sun, Lixin and Yang, Han and Hao, Hongxia and Chen, Chi and Artrith, Nongnuch and Torres, Jose Antonio Garrido and Lu, Ziheng and Zhou, Yichi},journal={arXiv preprint arXiv:2311.08177},year={2023},doi={10.48550/arXiv.2311.08177},dimensions={true}}
LLM4Science
The Impact of Large Language Models on Scientific Discovery: a Preliminary Study using GPT-4
Microsoft Research
AI4Science, and Microsoft Azure
Quantum
@misc{ai4science2023impactlargelanguagemodels,title={The Impact of Large Language Models on Scientific Discovery: a Preliminary Study using GPT-4},author={AI4Science, Microsoft Research and Quantum, Microsoft Azure},year={2023},eprint={2311.07361},archiveprefix={arXiv},primaryclass={cs.CL},doi={10.48550/arXiv.2311.07361},dimensions={true},}
2022
ELPH@Hybrid
Computational protocol to evaluate electron–phonon interactions within density matrix perturbation theory
@article{yang2022computational,title={Computational protocol to evaluate electron--phonon interactions within density matrix perturbation theory},author={Yang, Han and Govoni, Marco and Kundu, Arpan and Galli, Giulia},journal={Journal of Chemical Theory and Computation},volume={18},number={10},pages={6031--6042},year={2022},publisher={ACS Publications},doi={10.1021/acs.jctc.2c00579},dimensions={true},}
2021
PhD Thesis
Electron-Electron and Electron-Phonon Interactions in Semiconductors and Insulators from Many-Body Perturbation Theory
@phdthesis{yang2021electron,title={Electron-Electron and Electron-Phonon Interactions in Semiconductors and Insulators from Many-Body Perturbation Theory},author={Yang, Han},year={2021},school={The University of Chicago},doi={10.6082/uchicago.3596},}
ELPH@GW
Combined first-principles calculations of electron–electron and electron–phonon self-energies in condensed systems
@article{yang2021combined,title={Combined first-principles calculations of electron--electron and electron--phonon self-energies in condensed systems},author={Yang, Han and Govoni, Marco and Kundu, Arpan and Galli, Giulia},journal={Journal of Chemical Theory and Computation},volume={17},number={12},pages={7468--7476},year={2021},publisher={ACS Publications},doi={10.1021/acs.jctc.1c00605},dimensions={true},}
QuantumVibronic
Quantum vibronic effects on the electronic properties of solid and molecular carbon
@article{kundu2021quantum,title={Quantum vibronic effects on the electronic properties of solid and molecular carbon},author={Kundu, Arpan and Govoni, Marco and Yang, Han and Ceriotti, Michele and Gygi, Francois and Galli, Giulia},journal={Physical Review Materials},volume={5},number={7},pages={L070801},year={2021},publisher={APS},doi={10.1103/PhysRevMaterials.5.L070801},dimensions={true},}
2019
Improving GW
Improving the efficiency of GW calculations with approximate spectral decompositions of dielectric matrices
@article{yang2019improving,title={Improving the efficiency of GW calculations with approximate spectral decompositions of dielectric matrices},author={Yang, Han and Govoni, Marco and Galli, Giulia},journal={The Journal of Chemical Physics},volume={151},number={22},year={2019},publisher={AIP Publishing},doi={10.1063/1.5126214},dimensions={true},}
