graph neural network layer for Deep Graph Library with pytorch backend
☆30Oct 18, 2021Updated 4 years ago
Alternatives and similar repositories for EdgeGat
Users that are interested in EdgeGat are comparing it to the libraries listed below
Sorting:
- Prediction and re-engineering of the cofactor specificity of Rossmann-fold proteins☆13Nov 5, 2023Updated 2 years ago
- Python package to manage protein structures and their annotations☆45Feb 22, 2024Updated 2 years ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆20Feb 1, 2023Updated 3 years ago
- CH485 - Artificial Intelligence and Chemistry☆14Jan 1, 2020Updated 6 years ago
- EMERALD calculates safety-windows by exploring the suboptimal alignment space☆17Jan 13, 2026Updated 2 months ago
- Detection of remote homology by comparison of protein language model representations☆61Dec 16, 2024Updated last year
- Prediction of protein substitution impact using a directional substitution matrix and homolog alignments☆12Oct 25, 2021Updated 4 years ago
- Method for plotting histograms on a curve using a West Transform☆10Apr 26, 2022Updated 3 years ago
- LoQI: Low Energy QM Informed Conformer Generation☆51Mar 10, 2026Updated last week
- ☆10Dec 11, 2021Updated 4 years ago
- Code for EMNLP 2020 paper `Connecting the Dots: Event Graph Schema Induction with Path Language Modeling`☆23Nov 16, 2020Updated 5 years ago
- ☆15May 11, 2022Updated 3 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Dec 10, 2023Updated 2 years ago
- Source code of DisenHAN: Disentangled Heterogeneous Graph Attention Network for Recommendation, CIKM 2020☆14Mar 18, 2023Updated 3 years ago
- Python implementation of 3D Zernike moments with NumPy☆16Sep 28, 2024Updated last year
- Cloud-based Drug Binding Structure Prediction☆46Feb 9, 2026Updated last month
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆24Sep 21, 2024Updated last year
- ☆22Nov 2, 2024Updated last year
- Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…☆14Jan 28, 2024Updated 2 years ago
- Code for the ICLR 2019 paper "Invariant and Equiovariant Graph Networks"☆25May 20, 2020Updated 5 years ago
- source for paper DGNN-DDI☆11Oct 8, 2023Updated 2 years ago
- ☆22Nov 6, 2024Updated last year
- ☆29Jan 25, 2020Updated 6 years ago
- CLANS_2 is a Python-based program for clustering sequences in the 2D or 3D space, based on their sequence similarities. CLANS visualizes …☆26Dec 5, 2024Updated last year
- MolModa provides a secure, accessible environment where users can perform molecular docking entirely in their web browsers.☆20Updated this week
- ☆15Aug 3, 2020Updated 5 years ago
- An engine for electrostatic ML embedding for multiscale modelling.☆27Mar 11, 2026Updated last week
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Oct 24, 2025Updated 4 months ago
- 同济大学硕博士论文LaTeX模板☆15Jul 1, 2024Updated last year
- Residue Level Alignment☆22Nov 21, 2024Updated last year
- Source Code for Graph Anomaly Detection with Unsupervised GNNs (ICDM2022)☆12Oct 18, 2022Updated 3 years ago
- ☆14Dec 10, 2021Updated 4 years ago
- A lightweight Python library designed to simplify the development of tools that render SBOL Visual diagrams.☆17Aug 9, 2022Updated 3 years ago
- A semi-weakly supervised object detection technique based on monte carlo sampling for pseudo GT boxes☆12Apr 10, 2022Updated 3 years ago
- ☆38Feb 28, 2026Updated 3 weeks ago
- DE-STRESS is a model evaluation pipeline that aims to make protein design more reliable and accessible.☆31Mar 4, 2025Updated last year
- ☆73Jul 10, 2022Updated 3 years ago
- Generates random graphs with tunable strength of community structure☆28Oct 7, 2019Updated 6 years ago
- A Python framework for the rapid modeling of glycans☆18Oct 13, 2025Updated 5 months ago