Internships

Nvidia Research, 2022.03 - 2023.02
- Advisors: Prof. Anima Anandkumar, Prof. Chaowei Xiao
- Foundation Model for Drug Discovery
ElementAI (ServiceNow), 2021.06 - 2022.01
- Advisors: Dr. Pierre-André Noël, Dr. David Vázquez
- Graph Learning on Tabular Data
IQVIA, 2019.06 - 2019.08
- Advisor: Dr. Danica Cao
- Multi-task Molecular Property Prediction
Facebook, 2016.05 - 2016.08
- Software Engineering Internship
- With full-time return offer

Teachings and Tutorials

AAAI Tutorial, Philadelphia, PA, USA, 2025
- Topic: Physics-Inspired Geometric Pretraining for Molecule Representation
- Tutorial website
AAAI Tutorial, Philadelphia, PA, USA, 2025
- Topic: Multi-modal Foundation Model for Scientific Discovery: With Applications in Chemistry, Material, and Biology
- Tutorial website
AAAI Tutorial, Vancouver, BC, Canada, 2024
- Topic: Physics-Inspired Geometric Pretraining for Molecule Representation
- Program website
- Canceled due to the Visa waiting, but you can find materials here.
IJCAI Tutorial, Macao, China, 2023
- Topic: Geometric Pretraining for Molecule Representation
- Withdrawn due to the physical presence, but you can find materials here.
Teaching Assistant, 2021 Winter (Spring) Semester, HEC Montréal, Montréal, QC, Canada
- MATH 80600A, Machine Learning II: Deep Learning and Applications
Teaching Assistant, 2016 Spring Semester, UW-Madison, Madison, UW, U.S.
- CS 564, Database Management Systems: Design and Implementation

Served as the main contributor to the following open-source GitHub repositories.
- Geom3D: A platform for 3D geometric molecule discovery.
- TorchDrug: A comprehensive platform for drug discovery (2D topology).
- BioChemGNN_Dense: A smart and dense version of Graph Neural Networks, motivated to handle small-molecule representation (2D topology).
- BioChemGNN: A smart and sparse version of Graph Neural Networks, motivated to handle small-molecule representation (2D topology). Note that this GNN is deterministic (without torch-scatter).
Served as the organizer to the following workshops:
- AI for Science, NeurIPS 2023 Workshop.
- AI for Science: Theories and Foundations, ICML 2022 Workshop.
- AI for Science: Mind the Gaps, NeurIPS 2021 Workshop.
Served as program committee member/reviewer for the following conferences/workshops/journals:
- 2024: ICLR; Nature Communications; Nature Machine Intelligence, BMC Bioinformatics.
- 2023: ICLR; AISTATS; ICML; NeurIPS; NeurIPS Datasets and Benchmarks; Nature Communications.
- 2022: ICLR (Highlighted Reviewer); AISTATS; ICML; NeurIPS; NeurIPS Datasets and Benchmarks; JMLR; ICLR DGM4HSD Workshop; CVPR AI4CC Workshop; ICML pretrain workshop; NeurIPS GLFrontiers Workshop.
- 2021: ICLR; ICML; RECOMB; NeurIPS; CIKM; AAAI GCLR Workshop; AAAI DLG Workshop; KDD DLG Workshop.
- 2020: IEEE Transactions on Industrial Informatics; CIKM; ICML GRL+ Workshop.
- 2019: ISMB-ECCB; NeurIPS.