Shuwen-Li / SEMG-MIGNNLinks
☆23Updated 4 months ago
Alternatives and similar repositories for SEMG-MIGNN
Users that are interested in SEMG-MIGNN are comparing it to the libraries listed below
Sorting:
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆33Updated 3 years ago
- Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning☆19Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- Polymer property prediction with GNNs and deep set learning.☆24Updated 2 years ago
- ☆50Updated 2 years ago
- ☆19Updated 9 months ago
- ☆34Updated 2 years ago
- ☆48Updated 2 years ago
- Obtain and organize all feasible fragmentation of molecular methods☆33Updated 2 years ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆34Updated 4 months ago
- ☆15Updated 2 years ago
- ☆18Updated last year
- ☆17Updated 2 years ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆51Updated this week
- ☆21Updated 2 years ago
- ☆30Updated last year
- ☆15Updated 11 months ago
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation☆22Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆28Updated 3 months ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Updated last year
- ☆28Updated last year
- Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.☆23Updated 7 months ago
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆44Updated 4 months ago
- The graph-convolutional neural network for pka prediction☆88Updated last year
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Updated last year
- ☆63Updated last year
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Updated 11 months ago
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆24Updated 2 weeks ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆44Updated last year
- structure-based explanation methods☆28Updated last year