qiangbo1222 / Uni-RXN-officialLinks
☆28Updated last year
Alternatives and similar repositories for Uni-RXN-official
Users that are interested in Uni-RXN-official are comparing it to the libraries listed below
Sorting:
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆45Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated last year
- ☆56Updated 2 years ago
- ☆27Updated 2 years ago
- ☆57Updated last year
- ☆55Updated last year
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- ☆25Updated 2 years ago
- ☆17Updated 2 years ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆31Updated 2 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last month
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆84Updated 8 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆76Updated last month
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆25Updated 9 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆61Updated 4 months ago
- The graph-convolutional neural network for pka prediction☆82Updated last year
- ☆23Updated 2 years ago
- Tools to train synthesis prediction models☆27Updated last year
- ☆25Updated last year
- ☆23Updated 2 years ago
- ☆29Updated 3 weeks ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆33Updated 4 months ago
- ☆19Updated 2 months ago
- ☆28Updated 2 years ago
- Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.☆22Updated 5 months ago
- ☆37Updated 4 months ago
- ☆42Updated 3 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆74Updated 3 weeks ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Updated 3 years ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago