Shuwen-Li / SEMG-MIGNNLinks
☆25Updated 6 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:
- Official implementation of "A unified pre-trained deep learning framework for cross-task reaction performance prediction and synthesis pl…☆30Updated 3 weeks ago
- Polymer property prediction with GNNs and deep set learning.☆25Updated 2 years ago
- Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning☆19Updated 2 years ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆34Updated 3 years ago
- ☆50Updated 2 years ago
- ☆18Updated last year
- ☆15Updated 2 years ago
- Obtain and organize all feasible fragmentation of molecular methods☆33Updated 2 years ago
- Precise reaction atom-to-atom mapping with LocalMapper☆45Updated 8 months ago
- ☆31Updated last year
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆54Updated last week
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation☆22Updated last year
- Retrosynthetic prediction with Atom Environments☆38Updated 2 years ago
- ☆22Updated 2 years ago
- ☆36Updated 2 years ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆37Updated 6 months ago
- ☆27Updated 2 years ago
- ☆64Updated 2 years ago
- ☆27Updated last year
- G-SchNet extension for SchNetPack☆63Updated 3 weeks ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Updated last year
- ☆20Updated 11 months ago
- Example scripts using the CSD Python API☆84Updated 2 weeks ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Updated last year
- ☆29Updated last year
- Tool for the canonicalization of Polymer SMILES (P🙂) strings☆33Updated last year
- 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
- ☆37Updated 8 months ago
- ☆49Updated 2 years ago