aspuru-guzik-group / Tartarus
A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
☆75Updated 11 months ago
Alternatives and similar repositories for Tartarus:
Users that are interested in Tartarus are comparing it to the libraries listed below
- ☆59Updated last year
- Simple, lightweight package for genetic algorithms on molecules☆52Updated 4 months ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆79Updated 2 years ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆86Updated last month
- Δ-QML for medicinal chemistry☆98Updated last year
- The graph-convolutional neural network for pka prediction☆76Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago
- ☆46Updated 3 weeks ago
- AIMNet-NSE model☆42Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆64Updated 3 weeks ago
- ☆84Updated last year
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆51Updated 3 weeks ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆38Updated this week
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆122Updated 2 weeks ago
- The official repository of Uni-pKa☆48Updated 3 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆56Updated 2 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated 11 months ago
- Diffusion model for transition state prediction