wenhao-gao / mol-opt
Mol-Opt: a toolbox for molecular design
☆19Updated last year
Alternatives and similar repositories for mol-opt
Users that are interested in mol-opt are comparing it to the libraries listed below
Sorting:
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 6 months ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆23Updated 6 months ago
- ☆18Updated this week
- ☆27Updated last year
- ☆33Updated last month
- ☆22Updated last year
- Augmented Memory and Beam Enumeration implementation☆24Updated 11 months ago
- Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.☆16Updated 2 months ago
- The implementation of Modof for Molecule Optimization☆28Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- Molecular SMILE generation with recurrent neural networks☆19Updated 9 months ago
- Obtain and organize all feasible fragmentation of molecular methods☆31Updated last year
- Synthetic Bayesian Classification☆42Updated 4 years ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆49Updated this week
- ☆16Updated 2 years ago
- ☆40Updated last year
- ☆17Updated 2 years ago
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆27Updated 9 months ago
- ☆16Updated last year
- ☆60Updated last year
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- ☆30Updated 2 years ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆19Updated 2 years ago
- ☆16Updated 2 years ago
- A simple molecule fragmentation method.☆34Updated last year
- Chemistry-related Python utilities used in the RXN universe☆25Updated 9 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆34Updated last year
- Simple, lightweight package for genetic algorithms on molecules☆54Updated 6 months ago
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆32Updated last year