choderalab / drug-gymLinks
Reinforcement learning environments for drug discovery
☆18Updated last year
Alternatives and similar repositories for drug-gym
Users that are interested in drug-gym are comparing it to the libraries listed below
Sorting:
- Probabilistic Inference for NOvel Therapeutics☆15Updated 3 years ago
- ☆13Updated 2 months ago
- Library for training Gaussian Processes on Molecules☆36Updated 3 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- MaxEnt code for fitting simulation outcomes/statistical models to observations☆16Updated 3 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- ☆20Updated 2 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆17Updated 8 months ago
- Model Evaluation Toolkit☆27Updated 6 years ago
- Access to data for workshops and extended tests of MDAnalysis.☆18Updated 11 months ago
- Make valid molecular graphs!☆22Updated last year
- A deep learning-based framework to uniquely identify an uncorrelated, isometric and meaningful latent representation.☆17Updated last year
- Probing the limitations of multimodal language models for chemistry and materials research☆18Updated 3 months ago
- Get access to our MD data files.☆29Updated last year
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- ☆37Updated 2 years ago
- VMD Audio/Text control with natural language☆19Updated 4 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆21Updated 2 years ago
- Yet another ML method comparison☆16Updated 2 years ago
- ☆29Updated last year
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last month
- ☆25Updated 2 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- The GB99dms implicit solvent force field for proteins, plus scripts and data☆23Updated 2 months ago
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆13Updated 3 years ago
- Graph Inference on MoLEcular Topology☆26Updated 2 years ago
- Computational Chemistry☆22Updated last month
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆53Updated last year
- Tautomer ratios in solution☆26Updated 3 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago