koziarskilab / RGFNLinks
Code for "RGFN: Synthesizable Molecular Generation Using GFlowNets" (NeurIPS 2024)
☆26Updated 6 months ago
Alternatives and similar repositories for RGFN
Users that are interested in RGFN are comparing it to the libraries listed below
Sorting:
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆64Updated last year
- ☆59Updated 2 years ago
- ☆68Updated 10 months ago
- graph generative model for molecule☆40Updated 5 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆83Updated last year
- ☆31Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…☆22Updated 3 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆65Updated last month
- Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.☆46Updated last month
- Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning☆19Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆44Updated last year
- Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.☆25Updated last week
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆34Updated 3 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆28Updated 5 months ago
- 3D_Molecular_Generation☆100Updated last year
- The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)☆14Updated last year
- ☆17Updated 3 years ago
- ☆64Updated 2 years ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated last year
- ☆62Updated 8 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆83Updated 4 months ago
- ☆39Updated last year
- ☆61Updated 2 years ago
- Thompson Sampling☆78Updated 7 months ago
- The graph-convolutional neural network for pka prediction☆91Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆83Updated last week
- ☆22Updated 3 years ago
- ☆27Updated last year