luost26 / ChemProjectorLinks
Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)
☆58Updated last week
Alternatives and similar repositories for ChemProjector
Users that are interested in ChemProjector are comparing it to the libraries listed below
Sorting:
- ☆70Updated 11 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆83Updated last month
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- Sample-efficient Generative Molecular Design using Memory Manipulation☆69Updated 6 months ago
- ☆58Updated 5 months ago
- ☆39Updated 8 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆65Updated last month
- The official repository of Uni-pKa☆89Updated 9 months ago
- The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)☆15Updated last year
- Diffusion-based molecule conformer generation☆45Updated last year
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆29Updated 2 months ago
- ☆56Updated 3 weeks ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- Obtain and organize all feasible fragmentation of molecular methods☆33Updated 2 years ago
- A GFlowNet with a chemical synthesis action space.☆104Updated 11 months ago
- The graph-convolutional neural network for pka prediction☆91Updated last year
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆35Updated 3 years ago
- ☆31Updated last year
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Updated last year
- ☆61Updated 2 years ago
- Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…☆21Updated 4 months ago
- A simple molecule fragmentation method.☆40Updated 2 years ago
- ☆39Updated 2 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 7 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Updated last year
- Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.☆47Updated last month
- ☆42Updated last month
- Code Space of SynLlama☆40Updated 2 weeks ago
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆34Updated 2 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Updated 3 years ago