msultan / vde_metadynamicsLinks
Enhanced protein mutational sampling using time-lagged variational autoencoders
☆30Updated 6 years ago
Alternatives and similar repositories for vde_metadynamics
Users that are interested in vde_metadynamics are comparing it to the libraries listed below
Sorting:
- ☆74Updated 2 years ago
- ☆49Updated 7 years ago
- Graph-based genetic algorithm☆88Updated 4 years ago
- ☆12Updated 4 years ago
- Graph-based generative model☆25Updated 6 years ago
- Machine learning predictions of bond dissociation energy☆62Updated 10 months ago
- Action sequence prediction for arbitrary chemical equations☆26Updated 4 years ago
- ☆25Updated 4 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 5 years ago
- ☆63Updated 6 years ago
- ☆44Updated 3 years ago
- ☆37Updated 4 years ago
- ☆50Updated last year
- ☆21Updated 5 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆61Updated 2 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆78Updated 2 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆79Updated 4 years ago
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Updated 4 years ago
- ☆21Updated 4 years ago
- ☆28Updated 2 years ago
- pythonic interface to virtual screening software☆88Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated last year
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆13Updated 3 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆47Updated 3 years ago
- ☆36Updated 2 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Data and model repository for the ASKCOS application☆16Updated 3 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 6 years ago
- Molecular docking with Alchemical Interaction Grids☆29Updated 2 months ago