Academic Experience

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Academic

Education

2017/09 to 2021/07. Banchelor student, majored in Mathematics and Applied Mathematics, at the University of Chinese Academy of Sciences(UCAS).
2020/02 to 2020/06. Visiting student, majored in mathematics, at Ecole Polytechnique Federale de Lausanne(EPFL).
2021-03 till now. Research Intern, at the Institute of AI Industry Research(AIR), Tsinghua University.
2021-09 till now. PhD Candidate, majored in Probability and Statistics, at the Academy of Mathematics and Systems Science(AMSS), Chinese Academy of Sciences(CAS).

Publications

Google Scholar / Semantic Scholar / OpenReview / Research Gate

Pre-training with fractional denoising to enhance molecular property prediction
Yuyan Ni*, Shikun Feng*, Xin Hong, Yuancheng Sun, Wei-Ying Ma, Zhi-Ming Ma, Qiwei Ye, Yanyan Lan, *Equal Contribution
Nat. Mach. Intell. (2024)
Paper / Arxiv / Media-1 / Media-2 / Media-3

Beyond Efficiency: Molecular Data Pruning for Enhanced Generalization
Dingshuo Chen, Zhixun Li, Yuyan Ni, Guibin Zhang, Ding Wang, Qiang Liu, Shu Wu, Jeffrey Xu Yu, Liang Wang
NeurIPS 2024
Paper

UniCorn: A Unified Contrastive Learning Approach for Multi-view Molecular Representation Learning
Shikun Feng*, Yuyan Ni*, Minghao Li, Yanwen Huang, Zhi-Ming Ma, Wei-Ying Ma, Yanyan Lan, *Equal Contribution
ICML 2024
Paper / Poster / Media-1 / Media-2

Rethinking Specificity in SBDD: Leveraging Delta Score and Energy-Guided Diffusion
Bowen Gao, Minsi Ren, Yuyan Ni, Yanwen Huang, Bo Qiang, Zhi-Ming Ma, Wei-Ying Ma, Yanyan Lan
ICML 2024
Paper

Sliced Denoising: A Physics-Informed Molecular Pre-Training Method
Yuyan Ni*, Shikun Feng*, Wei-Ying Ma, Zhi-Ming Ma, Yanyan Lan, *Equal Contribution
ICLR 2024
OpenReview / Poster / Poster / Slides

Self-supervised Pocket Pretraining via Protein Fragment-Surroundings Alignment
Bowen Gao, Yinjun Jia, Yuanle Mo, Yuyan Ni, Weiying Ma, Zhiming Ma, Yanyan Lan
ICLR 2024
Paper

Unified Molecular Modeling via Modality Blending
Qiying Yu, Yudi Zhang, Yuyan Ni, Shikun Feng, Yanyan Lan, Hao Zhou, Jingjing Liu
ICLR 2024
Paper

Fractional denoising for 3d molecular pre-training
Shikun Feng*, Yuyan Ni*, Yanyan Lan, Zhi-Ming Ma, Wei-Ying Ma, *Equal Contribution
ICML 2023
Paper / Poster / Talk_5min / Talk_15min

Elastic Information Bottleneck
Yuyan Ni, Yanyan Lan, Ao Liu, Zhiming Ma
Mathematics 10 (18), 3352, 2022
Paper

Preprints

UniGEM: A Unified Approach to Generation and Property Prediction for Molecules
Shikun Feng*, Yuyan Ni*, Yan Lu, Zhi-Ming Ma, Wei-Ying Ma, Yanyan Lan, *Equal Contribution
Paper

Service

Reviewer: NeurIPS 2024, ICLR 2024.
Talks: Oral presentation at the annual meeting of the Chinese Society for Industrial and Applied Mathematics (CSIAM) in 2022 for paper "Elastic Information Bottleneck"