IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.
☆15Oct 26, 2022Updated 3 years ago
Alternatives and similar repositories for molgx-core
Users that are interested in molgx-core are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A Python library for prediction of polymeric material properties.☆24May 6, 2022Updated 4 years ago
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 2 years ago
- Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics☆13Jul 29, 2023Updated 2 years ago
- Implementation of various machine learning representations for molecules☆25Jan 7, 2022Updated 4 years ago
- ☆12May 12, 2023Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆19May 15, 2025Updated last year
- ☆38Aug 11, 2023Updated 2 years ago
- Documenting a subset of the SMILES language.☆13Jun 23, 2022Updated 3 years ago
- Extraction of action sequences from experimental procedures☆43Oct 13, 2023Updated 2 years ago
- Shaded 😎 quantile plots☆12Apr 14, 2022Updated 4 years ago
- Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…☆14Jan 28, 2024Updated 2 years ago
- Library for calculating exact ligand cone angles☆14Aug 21, 2022Updated 3 years ago
- Quick and dirty protonation☆18Jun 15, 2022Updated 3 years ago
- ☆23Oct 11, 2022Updated 3 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.
- GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.☆375Sep 18, 2025Updated 8 months ago
- Official code repository for the paper Molecule Generation with Fragment Retrieval Augmentation (NeurIPS 2024)☆31Apr 2, 2025Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆36Jan 31, 2023Updated 3 years ago
- A Python 3 class for communication with serial devices such as hotplate stirrers, vacuum pumps etc.☆13Jun 16, 2021Updated 4 years ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆322Jan 4, 2024Updated 2 years ago
- Code pipeline for the PaccMann^RL in iScience: https://www.cell.com/iscience/fulltext/S2589-0042(21)00237-6☆33Feb 10, 2022Updated 4 years ago
- ☆15Jun 8, 2022Updated 3 years ago
- Predicting mechanism of action of novelcompounds using compound structure andtranscriptomic signature co-embedding☆14Oct 17, 2023Updated 2 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆83May 11, 2025Updated last year
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.☆16Sep 10, 2025Updated 8 months ago
- A simple molecule fragmentation method.☆42Oct 20, 2023Updated 2 years ago
- A fully differentiable set autoencoder☆17Apr 3, 2024Updated 2 years ago
- References, presentations and other resources☆15Oct 31, 2023Updated 2 years ago
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 22, 2022Updated 3 years ago
- Make valid molecular graphs!☆23Mar 8, 2024Updated 2 years ago
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16May 20, 2024Updated 2 years ago
- Mol-Opt: a toolbox for molecular design☆25Apr 15, 2024Updated 2 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Containerised components for cheminformatics and computational chemistry☆36May 23, 2023Updated 3 years ago
- Synthetic Bayesian Classification☆50Jan 18, 2021Updated 5 years ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆24Dec 8, 2020Updated 5 years ago
- 👁️🗨️ Scientists often do the same bad stuff. Automate giving deterministic feedback during peer review with determinstic (LLM-free)☆30May 9, 2025Updated last year
- A graph database tool for experimental data in materials science and chemistry.☆21Jan 7, 2025Updated last year
- ☆22Jan 25, 2023Updated 3 years ago
- Scripts for using pymol together with quantum chemistry programs☆18Nov 7, 2023Updated 2 years ago