fate1997 / FFiNetLinks
Force field-inspired molecular representation learning model
☆22Updated 2 years ago
Alternatives and similar repositories for FFiNet
Users that are interested in FFiNet are comparing it to the libraries listed below
Sorting:
- ☆24Updated 2 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Updated 3 years ago
- rid☆23Updated 4 years ago
- ☆12Updated 5 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Updated last year
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆33Updated 6 months ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 3 years ago
- HamidHadipour / Deep-clustering-of-small-molecules-at-large-scale-via-variational-autoencoder-embedding-and-K-means☆17Updated last year
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆20Updated last year
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated 2 years ago
- Obtain and organize all feasible fragmentation of molecular methods☆33Updated 2 years ago
- Evolutionary algorithm for the optimization of molecular properties.☆59Updated 7 months ago
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆45Updated 6 months ago
- Geometric super-resolution for molecular geometries☆42Updated 3 years ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- ☆26Updated last year
- ☆15Updated 3 years ago
- ☆29Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- ErtlFunctionalGroupsFinder for CDK☆18Updated 2 years ago
- The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit☆14Updated 3 years ago
- ☆28Updated 2 weeks ago
- ☆28Updated last year
- Mol-Opt: a toolbox for molecular design☆23Updated last year
- Advancing Molecular Machine (Learned) Representations with Stereoelectronics-Infused Molecular Graphs☆31Updated 4 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- ☆12Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 3 years ago
- A simple molecule fragmentation method.☆40Updated 2 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆23Updated 2 years ago