CS PhD Candidate @ Vanderbilt University

Yunchao (Lance) Liu (刘运超)

Short Bio

Yunchao, nicknamed Lance, is currently a PhD candidate in the Meiler lab and NDS lab where he is advised by Dr. Jens Meiler and Dr. Tyler Derr. His research aims at developing novel state-of-the-art deep learning models that are specifically designed for small molecule drug discovery applications.

Curriculum Vitae
Research Interests

AI for Drug Discovery
Topological/Geometric Deep Learning
Generative Models
Self-Supervised Learning
Small Molecule/Proteins

News
  • 4/2024: Our project won the 1st place in the AI showcase of Vanderbilt Data Science and $1000 is awarded!
  • 4/2024: Invited to serve as a reviewer for Big Data Research journel
  • 3/2024: Guest speaker at DS 3891 Intro to Generative AI
  • 3/2024: Invited to serve as a reviewer for ACM Computing Surveys
  • 2/2024: Invited to serve as a reviewer for IEEE 46th Annual International Conference of the IEEE Engineering in Medicine and Biology Society (EMBC)
  • 3/2024: Invited to serve as a reviewer for International Journal of Electrical and Computer Engineering (IJECE)
  • 12/2023: Invited to serve as a reviewer for Information Fusion
  • 12/2023: Invited to serve as a reviewer for ACM Transactions on Knowledge Discovery from Data (TKDD)
  • 12/2023: Taught RFdiffusion @ RosettaWorkshop
  • 11/2023: Finialist of the 10th Annual Vanderbilt University Three Minute Thesis Competition
  • 10/2023: Invited to serve as a reviewerfor Journal of Computational Biophysics and Chemistry
  • 9/2023: Invited to serve as the Publicity Chairfor MLoG@ICDM'23
  • 8/2023: Invited to serve as a reviewer for AI4D3@NeurIPS'23
  • 8/2023: Invited to serve as a reviewer for GenBio@NeurIPS'23
  • 8/2023: Invited to serve as the PC memberfor GTA3@BigData'23
  • 8/2023: Invited to serve as a reviewer for AI4Science@NeurIPS'23
  • 7/2023: Volunteering for AI4D3@NeurIPS'23
  • 7/2023: Served as a reviewer for ACM Transactions on Knowledge Discovery from Data (TKDD) journal
  • 6/2023: First-authored paper Interpretable Chirality-Aware Graph Neural Network for Quantitative Structure Activity Relationship Modeling is published at AAAI'23
  • 6/2023: Invited to speak at Max-Planck Institue for Mathematics in the Sciences
  • 6/2023: Invited to serve as a reviewer for SPIGM@ICML'23
  • 5/2023: Attended Merck Datathon
  • 4/2023: First-authored paper Integrating Expert Knowledge with Deep Learning Improves QSAR Models for CADD Modelingis on BioRxiv!
  • 3/2023: Gave an invited talk at Molecular Modeling & Drug Discovery (M2D2)
  • 2/2023: Invited to serve as a sub-reviewer for KDD'23
  • 2/2023: Invited to serve as a reviewer for ICML'23
  • 2/2023: Invited to serve as a reviewer for Big Data Research journel
  • 2/2023: Gave an invited talk at the AAAI'23
  • 2/2023: Presented a poster at the AAAI'23
  • 2/2023: Served as session chair and volunteer at the AAAI'23
  • 2/2023: Served as the judge for the VEX Robotics Competition at the White House High School
  • 1/2023: Invited to serve as a publicity chair for MLoG@WSDM'23
  • 1/2023: Invited to serve as a PC member for MLoG@WSDM'23
  • 12/2022: Accepted to the AAAI'23 student scholarship and volunteer program and awarded travel scholarship funding
  • 12/2022: Presented a poster at LoG'22
  • 11/2022: First-authored paper Interpretable Chirality-Aware Graph Neural Network for Quantitative Structure Activity Relationship Modeling is accepted at AAAI'23
  • 11/2022: First-authored extended abstract Interpretable Chirality-Aware Graph Neural Network for Quantitative Structure Activity Relationship Modeling is accepted at LoG'22
  • 11/2022: Invited to serve as a sub-reviewer for SDM'23
  • 10/2022: Invited to serve as a PC member for GTA3@BigData'22
  • 10/2022: Invited to serve as a reviewer for AI4Science@NeurIPS'22
  • 9/2022: Invited to serve as a PC member for MLoG@ICDM'22
  • 9/2022: Invited to serve as a reviewer for Big Data Research journel
  • 9/2022: Invited to serve as a meta-reviewer for AAAI'23
  • 9/2022: Invited to serve as a reviewer for WSDM'23
  • 8/2022: Our work MolKGNN is available online! See bioRxiv and blog versions
  • 8/2022: Presented a poster at the Summer RosettaCon2022
  • 7/2022: Served as a volunteer for AI4Science@ICML'22
  • 6/2022: Received reviewer award of AI4Science@ICML'22
  • 6/2022: Invited to serve as a sub-reviewer for NeurIPS'22
  • 5/2022: Invited to serve as a reviewer for AI4Science@ICML'22
  • 4/2022: Volunteered at ICLR'22
  • 3/2022: Awarded Nvidia Hardware Grant with RTX A6000 48GB GPU
  • 2/2022: Served as the session manager for GMSL@WSDM'22
  • 2/2022: Invited to serve as a reviewer for DGM4HSD@ICLR'22
  • 1/2022: Posted first technical blog
  • 1/2022: Invited to serve as a sub-reviewer for MLoG@WSDM'22
  • 12/2021: Passed the Computer Science PhD Qualifying Exam
  • 11/2021: Invited to serve as a sub-reviewer for TheWebConf'22
  • 10/2021: Invited to serve as a sub-reviewer for ICLR'22
  • 9/2021: Invited to serve as a reviewer for AI4Science@NeurIPS'21
  • 8/2021: Invited to serve as a sub-reviewer for WSDM'22
  • Education

    Currently pursuing PhD degree in Computer Science at Vanderbilt University. Research lies in developing advanced AI technologies in computer aided drug discovery.

    Received master degree in Computer Science, Intelligent System Track, from University of Texas at Dallas.

    Publications

    Molecular Kernel Graph Neural Network (MolKGNN)
    June, 2023 | AAAI'23

    Interpretable Chirality-Aware Graph Neural Network for Quantitative Structure Activity Relationship Modeling in Drug Discovery

    Authors: Yunchao Liu, Yu Wang, Oanh Vu, Rocco Moretti, Bobby Bodenheimer, Jens Meiler, Tyler Derr

    Integrating Expert Knowledge with Deep Learning Improves QSAR Models for CADD Modeling
    April, 2023 | BioRxiv

    Integrating Expert Knowledge with Deep Learning Improves QSAR Models for CADD Modeling


    Authors: Yunchao Liu, Rocco Moretti, Yu Wang, Bobby Bodenheimer, Tyler Derr, Jens Meiler

    Foldit Drug Design Game Usability Study: Comparison of Citizen and Expert Scientists
    October, 2020 | MIG '20

    Foldit Drug Design Game Usability Study: Comparison of Citizen and Expert Scientists



    Authors: Yunchao Liu, Rocco Moretti, Bobby Bodenheimer, Jens Meiler

    Talks

    M2D2

    AAAI'2023

    Contact