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:
- Deep Learning with Multiple Objectives: 2021 edition☆10May 27, 2021Updated 5 years ago
- The official implementation of the Molecule Attention Transformer.☆254Apr 1, 2020Updated 6 years ago
- A set of useful tools for DL experiments, project templates, etc.☆35Sep 15, 2021Updated 5 years ago
- Physico-chemical and biological property prediction for small molecules☆12May 3, 2022Updated 4 years ago
- ☆12Nov 22, 2024Updated last year
- 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.
- Peptide library design☆23Sep 8, 2020Updated 6 years ago
- Sarkas Python MD suite for Dense Plasmas Physics☆19Jul 11, 2024Updated 2 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆131Sep 17, 2024Updated 2 years ago
- The repository for the course "Machine Learning in Drug Design" taught at the Jagiellonian University in 2023. The page is hosted by the …☆27May 26, 2023Updated 3 years ago
- Implementation of the LOSSGRAD optimization algorithm☆15Mar 21, 2019Updated 7 years ago
- Efficient non-linear PCA through kernel PCA with the Nyström method☆13May 19, 2023Updated 3 years ago
- 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
- 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.
- ☆12Apr 21, 2026Updated 4 months ago
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 4 years ago
- ☆79Jul 12, 2023Updated 3 years ago
- ☆17Sep 8, 2026Updated last week
- 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☆13Sep 3, 2026Updated 2 weeks ago
- An exploration of the state of the art in the application of data science to quantum chemistry.☆13Dec 30, 2025Updated 8 months 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.
- ☆13Feb 16, 2021Updated 5 years ago
- Evolutionary algorithm for the optimization of molecular properties.☆62Feb 24, 2026Updated 6 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 3 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
- 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.
- ☆11Aug 30, 2021Updated 5 years ago
- ☆14Oct 23, 2024Updated last year
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆117Dec 5, 2025Updated 9 months ago
- Pretrain Graph Transformers on molecular descriptors via masked autoencoding.☆26Jul 4, 2026Updated 2 months ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Jul 6, 2023Updated 3 years ago
- A Python wrapper for alvaDesc software☆10Oct 15, 2024Updated last year
- Symmetry prediction and knowledge discovery fromX-ray diffraction patterns using an interpretable machine learning approach☆22Dec 11, 2020Updated 5 years ago