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  1. brianyu43.github.io brianyu43.github.io Public

    My personal blog powered by Jekyll

    HTML

  2. gnn-vs-fingerprint gnn-vs-fingerprint Public

    Do Graph Neural Networks generalize better to novel chemical scaffolds? An honest comparison on EGFR.

    Python

  3. drugdiscovery drugdiscovery Public

    Computational drug discovery pipeline: GCKR allosteric modulator for T2DM. Multi-omics → virtual screening → MD/MM-GBSA → ADMET/DDI/PK. Primary lead: pgen_00050.

    Python

  4. polyddi-v2 polyddi-v2 Public

    Honest evaluation of emergent 3-drug interaction prediction from FAERS using GNNs

    Python

  5. triton-training triton-training Public

    CUDA & Triton kernel training — progressively built vector add → reduction → softmax → matmul → flash attention (MHA, causal). Lesson-by-lesson handoff docs + L4 GPU benchmarks.

    Cuda