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ComDec/README.md
Xi Wang — generative models for scientific discovery

Homepage  Google Scholar  ORCID  Email  Profile views


About

I am a PhD student in Computer Science at New York University, advised by Shengjie Wang at the Courant Institute. Before NYU I read Computer Science and Bioinformatics at Shanghai Jiao Tong University, and worked on research at DP Technology, Microsoft Research Asia and the University of Michigan.

My long-term goal is to build AI systems that accelerate the discovery of new therapies and, ultimately, help cure disease and extend human lifespan.

What I work on

Direction What I am after
LLM post-training Reward-matching objectives and replay strategies for GFlowNets and RL fine-tuning — making generative policies cover modes instead of collapsing onto them.
Diffusion for drug discovery Latent and classifier-guided diffusion over 3D molecules: smoother latent spaces, valid geometry, controllable stereochemistry.
Foundation models for RNA, proteins & antibodies Large-scale pretraining that captures evolutionary and structural signal, and benchmarks that test whether representations really encode geometry and chirality.

Selected publications

Year Venue Paper
2026 arXiv Smoothing Dark Areas in Molecular Latent Diffusion
2026 ICML Rooted Absorbed Prefix Trajectory Balance with Submodular Replay for GFlowNet Training
2026 ICLR 3DCS: Datasets and Benchmark for Evaluating Conformational Sensitivity in Molecular Representations
2026 JCIM RxnBench: A Multimodal Benchmark for Evaluating LLMs on Chemical Reaction Understanding
2025 ICLR DeLTA AtropDiff: Data-Scarce Atropisomer Generation via Classifier-Guided Diffusion — 🏆 Outstanding Paper
2025 J. Cheminf. CLC-DB: An Open-Source Online Database of Chiral Ligands and Catalysts
2023 bioRxiv Uni-RNA: Universal Pre-Trained Models Revolutionize RNA Research

Full list on my homepage and Google Scholar.

Selected repositories

Repository What it is
unirna_tf Uni-RNA — the large-scale pre-trained model for RNA science.
ChemGFN Reward-distribution-matching RL: Rooted Absorbed Prefix Trajectory Balance (ICML 2026).

Currently

  • 🧬  PhD Research Intern at ByteDance Seed
  • 🎓  PhD in Computer Science, NYU Courant — expected 2030
  • 📍  New York, NY

GitHub statistics Contribution calendar

These cards are generated in this repo and refreshed daily by a workflow — no third-party card service involved.

Pinned Loading

  1. ChemGFN ChemGFN Public

    Reward distribution matching Reinforement Learning: Rooted Absorbed Prefix Trajectory Balance. ICML 2026.

    Python

  2. unirna_tf unirna_tf Public

    Uni-RNA: The Large-Scale Pre-Trained Model for RNA Science

    Python 11 1

  3. 3DCS 3DCS Public

    Benchmark for evaluating conformational sensitivity in molecular representations. ICLR 2026.

    Python

  4. CopyToAsk CopyToAsk Public

    Swift 2

  5. AutoTorch AutoTorch Public

    Persistence connection to NYU Torch HPC, superpower your agent with extra computation sources.

    Shell

  6. Substrate-aware-descriptors Substrate-aware-descriptors Public

    Jupyter Notebook 3