A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
☆81May 11, 2025Updated 11 months ago
Alternatives and similar repositories for Tartarus
Users that are interested in Tartarus are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆89Jul 27, 2022Updated 3 years ago
- ☆77Jul 12, 2023Updated 2 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆133Aug 13, 2024Updated last year
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆838May 17, 2025Updated 11 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- https://arxiv.org/abs/2102.11439☆21Apr 13, 2021Updated 5 years ago
- ☆29Jan 16, 2026Updated 3 months ago
- Code for the paper: Augmenting genetic algorithms with deep neural networks for exploring the chemical space☆119Jul 9, 2021Updated 4 years ago
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated 2 weeks ago
- Synthesis generative model☆47Apr 24, 2025Updated 11 months ago
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆22May 11, 2023Updated 2 years ago
- Explainer for black box models that predict molecule properties☆349Apr 1, 2026Updated 2 weeks ago
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆19Feb 14, 2024Updated 2 years ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- add-on to plotly which show molecule images on mouseover!☆262Mar 17, 2026Updated last month
- Multimodal aid for mining of chemical reactions from PDFs☆37Jun 25, 2025Updated 9 months ago
- ☆38Aug 11, 2023Updated 2 years ago
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18May 9, 2018Updated 7 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- docking visualization with py3dmol and streamlit☆25Mar 15, 2021Updated 5 years ago
- Extracting medicinal chemistry intuition via preference machine learning☆118Oct 31, 2023Updated 2 years ago
- A Library for Gaussian Processes in Chemistry☆251Oct 11, 2024Updated last year
- IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.☆15Oct 26, 2022Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- A package to identify matched molecular pairs and use them to predict property changes.☆280Jan 25, 2026Updated 2 months ago
- ☆12Sep 9, 2020Updated 5 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆278Oct 26, 2024Updated last year
- A graph database tool for experimental data in materials science and chemistry.☆19Jan 7, 2025Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆209Feb 15, 2025Updated last year
- GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.☆372Sep 18, 2025Updated 7 months ago
- Graph neural networks for molecular design.☆380Mar 11, 2023Updated 3 years ago
- Graph-based genetic algorithm☆95Jun 15, 2021Updated 4 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆80Jul 17, 2023Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆13Sep 4, 2021Updated 4 years ago
- AlphaFlow Reinforcement Learning☆10Apr 13, 2023Updated 3 years ago
- ☆15Aug 13, 2021Updated 4 years ago
- Benchmarks for generative chemistry☆513Feb 11, 2024Updated 2 years ago
- Use convolutional neural net to detect segment and classify material phases and vessels in chemistry lab and other setting involving mate…☆28Oct 8, 2021Updated 4 years ago
- Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics☆13Jul 29, 2023Updated 2 years ago
- Molar is a database management to make it easy to store experiment whether computational or not☆11Jul 15, 2022Updated 3 years ago