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 last month
- ☆16Jul 6, 2023Updated 3 years ago
- Flexible Artificial Intelligence Docking☆19Aug 27, 2025Updated 11 months ago
- A Benchmark Implementation of COSMO-SAC☆87Jul 3, 2026Updated last month
- 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.
- Molecular dynamics workflow framework in python.☆12Nov 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 2 years ago
- QReLU and m-QReLU: Two novel quantum activation functions for Deep Learning in TensorFlow, Keras, and PyTorch☆16Sep 2, 2024Updated last year
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Sep 13, 2022Updated 3 years ago
- GNN models and Datasets for Halogen BDEs☆14Nov 2, 2023Updated 2 years ago
- Code Repo☆19Feb 12, 2017Updated 9 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- 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
- BinaryCFGExtractor is an automated tool for extracting binary code control flow graph (CFG).☆17May 23, 2021Updated 5 years ago
- ☆14Oct 16, 2022Updated 3 years ago
- ☆51Sep 28, 2023Updated 2 years ago
- ☆13Jul 13, 2019Updated 7 years ago
- ☆115Apr 24, 2026Updated 3 months ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 3 years ago
- ☆17Mar 24, 2026Updated 4 months ago
- A deep learning solvation model☆13Aug 24, 2021Updated 4 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.
- ☆18Apr 11, 2023Updated 3 years ago
- ☆28Oct 30, 2023Updated 2 years ago
- Implementation of the UNIFAC model☆10Sep 29, 2020Updated 5 years ago
- Open-source implementation of PC-SAFT equation of state☆13Oct 20, 2022Updated 3 years ago
- Molecular Descriptors with Actively Identified Subsets☆17Aug 25, 2025Updated 11 months ago
- kinetic isotope effect prediction with Gaussian☆19Jun 17, 2026Updated last month
- Perl to Python code translator.☆10May 18, 2020Updated 6 years ago
- ☆16Dec 22, 2022Updated 3 years ago
- Quantum Fuzzy Neural Network for Multimodal Sentiment and Sarcasm Detection☆22Oct 30, 2023Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Scripts for running lsc model on other datasets☆13May 25, 2019Updated 7 years ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- energetic sorting of conformer rotamer ensembles☆10Sep 12, 2022Updated 3 years ago
- POLYGON VAE For de novo Polypharmacology☆42Mar 5, 2025Updated last year
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Jul 17, 2026Updated 3 weeks ago
- A recurrent neural network (RNN) that generates drug-like molecules for drug discovery.☆11May 4, 2022Updated 4 years ago
- Source code for predictive techniques provided in the UManSysProp facility.☆12May 15, 2024Updated 2 years ago