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G-SchNet extension for SchNetPack
Official Repository for NeurIPS 2024 Paper Unifying Generation and Prediction on Graphs with Latent Graph Diffusion
[WSDM'2025] "DiffGraph: Heterogeneous Graph Diffusion Model"
Diffusion Classifier leverages pretrained diffusion models to perform zero-shot classification without additional training
Combinatorial prediction of therapeutic perturbations using causally-inspired neural networks
a structure-based multimodal prediction model for drug-disease repositioning
This is for Meridian (Traditional Chinese Medicine conception) prediction by machining learning method.
Sequence-to-drug concept adds a perspective on drug design. It can serve as an alternative method to SBDD, particularly for proteins that do not yet have high-quality 3D structures available.
Papers about Structure-based Drug Design (SBDD)
Repository of the study: Generative models for antimicrobial peptide design: auto-encoders and beyond
The code, training and test data for PLMDA-PPI, a mechanism-aware deep learning framework for protein-protein interaction prediction.
Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta
Official repo of the paper "Multimodal Molecular Representation Learning via Structural Fusion and Progressive Injection"
AI-native docking framework unified with site binding, conformation sampling and scoring
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Updated Nov 1, 2025
The code for Federated Incomplete Multi-view Clustering with Globally Fused Graph Guidance
Contrastive Disentangled Signed-Intent Hypergraph Modeling for Precision Gene-Drug Association Prediction
The official implementation of paper "Self-supervised Blending Structural Context of Visual Molecules for Robust Drug Interaction Prediction, NeurIPS 2025"
Electron-density-informed effective and reliable de novo molecular design and optimization with ED2Mol
The official code implementation for DREAMwalk in Python.
Cell2Sentence: Teaching Large Language Models the Language of Biology
[ICLR 2024] "Latent 3D Graph Diffusion" by Yuning You, Ruida Zhou, Jiwoong Park, Haotian Xu, Chao Tian, Zhangyang Wang, Yang Shen