KERMT is a pretrained graph neural network model for molecular property prediction.
☆72Mar 30, 2026Updated last week
Alternatives and similar repositories for KERMT
Users that are interested in KERMT are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆17Jul 30, 2024Updated last year
- ☆61Mar 31, 2026Updated last week
- cuik-molmaker is a specialized package designed for molecular featurization, converting chemical structures into formats that can be effe…☆28Nov 5, 2025Updated 5 months ago
- Modelling protein conformational landscape with Alphafold☆56Aug 29, 2025Updated 7 months ago
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆16Mar 18, 2026Updated 3 weeks ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- ☆19Jun 27, 2024Updated last year
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆16Apr 24, 2024Updated last year
- Free Parametrization for Small Molecules☆52Feb 18, 2026Updated last month
- ☆16Sep 15, 2025Updated 6 months ago
- ☆46Dec 30, 2025Updated 3 months ago
- ☆22Apr 20, 2025Updated 11 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆31Apr 4, 2026Updated last week
- Repository of the data for PLUMED Masterclass 22.3☆14Jul 10, 2024Updated last year
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Mar 30, 2026Updated last week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- ☆10Jan 19, 2024Updated 2 years ago
- ☆28Feb 27, 2026Updated last month
- CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning☆21Aug 13, 2024Updated last year
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆41Jul 17, 2025Updated 8 months ago
- An integrated web-based platform for molecular descriptor and fingerprint computation☆13Nov 9, 2016Updated 9 years ago
- ☆18Jun 14, 2025Updated 9 months ago
- Pocket dynamics analysis tool☆18May 8, 2025Updated 11 months ago
- ☆11Nov 11, 2023Updated 2 years ago
- ☆16Feb 20, 2026Updated last month
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- ☆50Jan 15, 2026Updated 2 months ago
- No description yet.☆17Aug 8, 2024Updated last year
- ☆42Mar 26, 2025Updated last year
- A simple web demo with minimal framework using PyTorch and Streamlit to showcase an image classification model.☆13Dec 17, 2022Updated 3 years ago
- ☆36Mar 26, 2026Updated 2 weeks ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- Lightweight induced fit docking☆21May 22, 2023Updated 2 years ago
- Graphormer Based Protein Sequence Design☆26Feb 2, 2024Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- GraphRXN☆31May 22, 2023Updated 2 years ago
- Visualizing the space of chemical reactions with the parametric (learnable) t-SNE.☆16May 5, 2022Updated 3 years ago
- 将 Markdown 转换为 Juya AI 日报样式的微信 H5 推送内容，用于自动化的发布 workflow。☆27Nov 8, 2025Updated 5 months ago
- SmartCADD is an open-source virtual screening platform that combines deep learning, computer-aided drug design (CADD), and quantum mecha…☆30Jan 16, 2025Updated last year
- A model-context-protocol server for molecules.☆90Apr 20, 2025Updated 11 months ago
- ☆19Mar 16, 2025Updated last year
- Molecular Reinforcement Learning☆14Mar 29, 2023Updated 3 years ago