DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
Systemic Evolutionary Chemical Space Exploration for Drug Discovery
This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.
Fast machine-learning analyzer for multi-spectrum 2-D NMR fragment screening (SMOTE-ENN + PCA + SVM). Cross-platform .NET 8 / Avalonia app with a bundled Python backend.
Pytorch implementation for the paper "FRAIL: Fragment-Based Reinforcement Learning for Molecular Design and Benchmarking on Fatty Acid Amide Hydrolase 1 (FAAH-1)".
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