aspuru-guzik-group / TartarusLinks
A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
☆76Updated last month
Alternatives and similar repositories for Tartarus
Users that are interested in Tartarus are comparing it to the libraries listed below
Sorting:
- ☆62Updated last year
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆83Updated 2 years ago
- ☆51Updated 2 months ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆55Updated 2 weeks ago
- Δ-QML for medicinal chemistry☆102Updated last month
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆68Updated 3 weeks ago
- The official repository of Uni-pKa☆62Updated 2 months ago
- Synthetic Bayesian Classification☆43Updated 4 years ago
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 7 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆84Updated 4 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 3 months ago
- The graph-convolutional neural network for pka prediction☆80Updated last year
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆20Updated 2 years ago
- Converts clipboard content to smiles and much more☆61Updated last year
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆104Updated last week
- Mordred port in cpp☆49Updated 3 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆124Updated 3 months ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆129Updated 10 months ago
- ☆80Updated 10 months ago
- ☆65Updated 2 weeks ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆72Updated last year
- Thompson Sampling☆69Updated last month
- Message Passing Neural Networks for Molecule Property Prediction☆40Updated 2 years ago
- pythonic interface to virtual screening software☆87Updated 2 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 3 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆54Updated 3 months ago
- Machine learning predictions of bond dissociation energy☆61Updated 9 months ago
- ☆88Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 8 months ago