aspuru-guzik-group / JANUS
Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"
☆80Updated 2 years ago
Alternatives and similar repositories for JANUS:
Users that are interested in JANUS are comparing it to the libraries listed below
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆75Updated last year
- Synthetic Bayesian Classification☆41Updated 4 years ago
- AIMNet-NSE model☆42Updated last year
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆77Updated 4 years ago
- ☆60Updated last year
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆45Updated 3 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated last week
- Δ-QML for medicinal chemistry☆98Updated 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 11 months ago
- Diffusion model for transition state prediction☆32Updated last year
- Simple, lightweight package for genetic algorithms on molecules☆54Updated 5 months ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆123Updated 8 months ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆60Updated last year
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆20Updated 10 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated last year
- ☆49Updated last month
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆21Updated last year
- ☆43Updated 3 years ago
- Atoms In Molecules Neural Network Potential☆103Updated 5 years ago
- A package for all physics based/related models☆49Updated 7 months ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated 11 months ago
- The graph-convolutional neural network for pka prediction☆76Updated last year
- ☆73Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 2 years ago
- Machine learning predictions of bond dissociation energy☆60Updated 7 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆80Updated 2 months ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago
- Graph-based generative model☆23Updated 6 years ago