aspuru-guzik-group / JANUSLinks
Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"
☆81Updated 2 years ago
Alternatives and similar repositories for JANUS
Users that are interested in JANUS are comparing it to the libraries listed below
Sorting:
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆76Updated 3 weeks ago
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 7 months ago
- Δ-QML for medicinal chemistry☆102Updated last month
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆67Updated this week
- Synthetic Bayesian Classification☆43Updated 4 years ago
- G-SchNet extension for SchNetPack☆58Updated 6 months ago
- AIMNet-NSE model☆43Updated last year
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆81Updated 4 months 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
- Atoms In Molecules Neural Network Potential☆105Updated 5 years ago
- ☆60Updated last year
- A Python toolbox to work with molecular similarity☆40Updated 9 months ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆60Updated last year
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆103Updated last week
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆45Updated 3 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆127Updated 9 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- ☆51Updated last month
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆123Updated 2 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- Diffusion model for transition state prediction☆34Updated last year
- 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
- ☆74Updated last year
- The official repository of Uni-pKa☆60Updated 2 months ago
- Refined and extended version of ChemTS☆100Updated last month
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆69Updated 3 weeks ago
- Enable cheminformatics and quantum chemistry☆74Updated last year
- ☆58Updated 2 weeks ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆63Updated 2 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆84Updated 3 years ago