GNNs for predicting solubility of molecules in organic solvents using PyTorch and DGL
☆14Jul 28, 2022Updated 3 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
- ☆16Jul 6, 2023Updated 2 years ago
- Flexible Artificial Intelligence Docking☆18Aug 27, 2025Updated 7 months ago
- A Benchmark Implementation of COSMO-SAC☆75Jun 18, 2025Updated 9 months ago
- Molecular dynamics workflow framework in python.☆13Nov 15, 2022Updated 3 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆101Updated this week
- QReLU and m-QReLU: Two novel quantum activation functions for Deep Learning in TensorFlow, Keras, and PyTorch☆16Sep 2, 2024Updated last year
- ☆15Nov 7, 2022Updated 3 years ago
- Batch Calculator for Zeolite synthesis☆11Dec 14, 2024Updated last year
- [AAAI'25] The implementation of paper "Federated Foundation Models on Heterogeneous Time Series" | The first work to explore time series …☆22Feb 2, 2026Updated 2 months ago
- ☆16Dec 22, 2022Updated 3 years ago
- Transformer for End to End Molecule Property Prediction☆11Jun 1, 2022Updated 3 years ago
- 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
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Sep 13, 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.
- Code Repo☆19Feb 12, 2017Updated 9 years ago
- ☆50Sep 28, 2023Updated 2 years ago
- ☆14Oct 16, 2022Updated 3 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- BinaryCFGExtractor is an automated tool for extracting binary code control flow graph (CFG).☆18May 23, 2021Updated 4 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- GNN models and Datasets for Halogen BDEs☆14Nov 2, 2023Updated 2 years ago
- This repository contains setup instructions and the notebooks for the AI in drug discovery workshops☆22Mar 1, 2023Updated 3 years ago
- Perl to Python code translator.☆10May 18, 2020Updated 5 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- ☆27Oct 30, 2023Updated 2 years ago
- ☆19Apr 7, 2026Updated last week
- ☆18Apr 11, 2023Updated 3 years ago
- Implementation of the UNIFAC model☆10Sep 29, 2020Updated 5 years ago
- A deep learning solvation model☆13Aug 24, 2021Updated 4 years ago
- Quantum Fuzzy Neural Network for Multimodal Sentiment and Sarcasm Detection☆22Oct 30, 2023Updated 2 years ago
- kinetic isotope effect prediction with Gaussian☆17Mar 25, 2023Updated 3 years ago
- Open-source implementation of PC-SAFT equation of state☆12Oct 20, 2022Updated 3 years ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Scripts for running lsc model on other datasets☆13May 25, 2019Updated 6 years ago
- energetic sorting of conformer rotamer ensembles☆10Sep 12, 2022Updated 3 years ago
- Agentic framework combining the power of LLMs with domain-specific tools for materials science, enabling property extraction, simulations…☆16May 1, 2025Updated 11 months ago
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Aug 5, 2025Updated 8 months ago
- A recurrent neural network (RNN) that generates drug-like molecules for drug discovery.☆11May 4, 2022Updated 3 years ago
- A JupyterLab plugin implementing the XSMILES visualization☆12Aug 7, 2023Updated 2 years ago
- Source code for predictive techniques provided in the UManSysProp facility.☆12May 15, 2024Updated last year