Academic and Community Services

• 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 program committee member/reviewer for the following conferences/workshops/journals:
  • 2025: Nature Machine Intelligence.
  • 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.
• Served as the organizer to the following workshops:
  • AI for Science, NeurIPS 2023 Workshop.
  • AI for Science, ICML 2022 Workshop.
  • AI for Science, NeurIPS 2021 Workshop.

Awards and Honors

• Director’s Reserve DDR Campaign Award, NERSC 2024
• Travel Award, NeurIPS 2018
• Travel Award, Midwest Biopharamceutical Statistics Workshop 2018
• First Prize, Microsoft College Code Competition(MSFT3C) in year 2015, 2016.
• Third Prize, 2015 ACM-ICPC North Central Regional.