GNNs for predicting solubility of molecules in organic solvents using PyTorch and DGL
☆15Jul 28, 2022Updated 4 years ago
Alternatives and similar repositories for solv_gnn
Users that are interested in solv_gnn are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆34Oct 15, 2020Updated 5 years ago
- ☆19Jun 19, 2026Updated 3 months ago
- ☆16Jul 6, 2023Updated 3 years ago
- Flexible Artificial Intelligence Docking☆20Aug 27, 2025Updated last year
- A Benchmark Implementation of COSMO-SAC☆91Jul 3, 2026Updated 2 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Molecular dynamics workflow framework in python.☆13Nov 15, 2022Updated 3 years ago
- Batch Calculator for Zeolite synthesis☆12Dec 14, 2024Updated last year
- ☆15Nov 7, 2022Updated 3 years ago
- Transformer for End to End Molecule Property Prediction☆11Jun 1, 2022Updated 4 years ago
- Web platform for the design of DES solvents☆18Aug 16, 2023Updated 3 years ago
- QReLU and m-QReLU: Two novel quantum activation functions for Deep Learning in TensorFlow, Keras, and PyTorch☆16Sep 2, 2024Updated 2 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Sep 13, 2022Updated 4 years ago
- GNN models and Datasets for Halogen BDEs☆15Nov 2, 2023Updated 2 years ago
- Code Repo☆19Feb 12, 2017Updated 9 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.
- OCR using a simple network developed from scratch on NIST36 dataset vs with CNN on PyTorch on EMNIST dataset☆12Jan 29, 2019Updated 7 years ago
- ☆14Oct 16, 2022Updated 3 years ago
- BinaryCFGExtractor is an automated tool for extracting binary code control flow graph (CFG).☆17May 23, 2021Updated 5 years ago