aspuru-guzik-group / JANUSLinks
Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"
☆86Updated 3 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☆77Updated 7 months ago
- Δ-QML for medicinal chemistry☆105Updated 7 months ago
- Simple, lightweight package for genetic algorithms on molecules☆60Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆75Updated 6 months ago
- Machine learning predictions of bond dissociation energy☆66Updated last year
- AIMNet-NSE model☆46Updated 2 years ago
- ☆72Updated 2 years ago
- The official repository of Uni-pKa☆89Updated 8 months ago
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆21Updated 2 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆132Updated last year
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆65Updated 3 months ago
- ☆60Updated 5 months ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Updated 3 years ago
- Diffusion model for transition state prediction☆44Updated 2 years ago
- G-SchNet extension for SchNetPack☆63Updated last month
- A package for all physics based/related models☆54Updated last year
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆21Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 3 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆81Updated 4 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆62Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated last month
- CAlculation of NMR Chemical Shifts using Deep LEarning☆60Updated 2 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆65Updated 2 years ago
- Atoms In Molecules Neural Network Potential☆107Updated 6 years ago
- Standalone charge assignment from Espaloma framework.☆45Updated 2 months ago
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆45Updated last week
- ☆31Updated 2 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated last month
- Mordred port in cpp☆50Updated 9 months ago