Comparing graph representations for molecular features prediction
☆24Jul 26, 2023Updated 3 years ago
Alternatives and similar repositories for graph-representations
Users that are interested in graph-representations are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- The official implementation of the Molecule Attention Transformer.☆254Apr 1, 2020Updated 6 years ago
- ☆12Nov 22, 2024Updated last year
- Peptide library design☆23Sep 8, 2020Updated 5 years ago
- A crystal structure finder written in PyQt5 and Python3☆15Updated this week
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 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.
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆131Sep 17, 2024Updated last year
- Efficient non-linear PCA through kernel PCA with the Nyström method☆13May 19, 2023Updated 3 years ago
- ☆13Jul 24, 2025Updated last year
- Solution of KDD cup 2021☆11Jun 16, 2021Updated 5 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 3 years ago
- ☆12Apr 21, 2026Updated 3 months ago
- This repository implements Distilled Graph Attention Policy Networks (DGAPNs), a curiosity-driven reinforcement learning model to generat…☆21Jan 21, 2022Updated 4 years ago
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 4 years ago
- ☆11Jan 5, 2022Updated 4 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.
- ☆79Jul 12, 2023Updated 3 years ago
- ☆17Mar 30, 2026Updated 4 months ago
- We investigated corruption robustness across different architectures including Convolutional Neural Networks, Vision Transformers, and th…☆16Oct 28, 2021Updated 4 years ago
- ChemPile project☆19Jul 31, 2025Updated last year
- Official repository for the paper: "Trees with Attention for Set Prediction Tasks" (ICML21)☆10Jan 19, 2022Updated 4 years ago
- Python package for analyzing and representing droplets and emulsions☆13Updated this week
- An exploration of the state of the art in the application of data science to quantum chemistry.☆13Dec 30, 2025Updated 7 months ago
- ☆15Jun 8, 2022Updated 4 years ago
- ☆24Jun 23, 2021Updated 5 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.
- Evolutionary algorithm for the optimization of molecular properties.☆61Feb 24, 2026Updated 5 months ago
- Code and software used to design de novo protein nanomachines. Supplementary material for "Computational design of nanoscale rotational m…☆10Mar 19, 2022Updated 4 years ago
- ☆124Sep 16, 2023Updated 2 years ago
- Code for the paper LaM-SLidE - Latent Space Modeling of Spatial Dynamical Systems via Linked Entities☆26May 23, 2025Updated last year
- Make better chemistry documentation!☆15Nov 20, 2024Updated last year
- Disease Gene Prioritization with Privileged Information and Heteroscedastic Dropout☆11Jan 28, 2021Updated 5 years ago
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 22, 2022Updated 4 years ago
- AC 209 Data Science Final project - A data driven, Quantum Mechanical understanding of Chemistry AKA Trying to make sense of 134k quantum…☆19Jun 23, 2015Updated 11 years ago
- ☆11Aug 30, 2021Updated 4 years ago
- 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.
- ☆14Oct 23, 2024Updated last year
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆117Dec 5, 2025Updated 8 months ago
- ☆14May 9, 2024Updated 2 years ago
- Pretrain Graph Transformers on molecular descriptors via masked autoencoding.☆26Jul 4, 2026Updated last month
- Constraint-based Metabolic Modeling Course☆11Jul 25, 2022Updated 4 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Jul 6, 2023Updated 3 years ago
- Predict scalar coupling in molecules☆15Mar 14, 2021Updated 5 years ago