MolKGNN is a deep learning model for predicting biological activity or molecular properties. It features in 1. SE(3)-invariance 2. conformation-invariance 3. interpretability. MolKGNN uses a novel molecular convolution to leverage the similarity of molecular neighborhood and kernels. It shows superior results in realistic drug discovery dataset…
☆20Jun 28, 2023Updated 2 years ago
Alternatives and similar repositories for MolKGNN
Users that are interested in MolKGNN are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- MolKGNN is a deep learning model for predicting biological activity or molecular properties. It features in 1. SE(3)-invariance 2. confor…☆14Jan 22, 2024Updated 2 years ago
- Python utilities for handling Rosetta output and PDB files☆16Sep 26, 2011Updated 14 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 7 years ago
- ☆27Jul 22, 2022Updated 3 years ago
- ☆20Jun 21, 2022Updated 3 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.
- Extract ligands from original PDB file☆10Nov 1, 2019Updated 6 years ago
- ☆38Jun 3, 2023Updated 3 years ago
- ☆45Apr 2, 2023Updated 3 years ago
- Based off of the official Rostlab & PredictProtein website installation, as of 2020-09-07, the produced Docker image from this repository…☆14Feb 13, 2023Updated 3 years ago
- A series of scripts that facilitate the prediction of user-defined protein structural properties using AlphaFold2☆12Aug 28, 2023Updated 2 years ago
- ☆10Sep 16, 2021Updated 4 years ago
- Scripts and code for Kākāpō genomic data☆14Sep 4, 2023Updated 2 years ago
- VenomPred 2.0 API☆11Feb 4, 2026Updated 4 months ago
- Modern Hopfield Network (MHN) for template relevance prediction☆49Sep 4, 2023Updated 2 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- ☆87Mar 12, 2018Updated 8 years ago
- This repository includes the implementation of CAGCN and the experiments on link prediction/node classification☆54May 2, 2023Updated 3 years ago
- Code for training a language model reaction predictor. (To accompany our paper on the OOD evaluation of reaction predictors).☆12Jan 13, 2025Updated last year
- Everything to do with the Mur Ligase Project☆29Mar 10, 2025Updated last year
- ☆42Sep 21, 2025Updated 8 months ago
- Somatic workflow for Kids-First☆15May 11, 2026Updated last month
- Prediction of binding residues for metal ions, nucleic acids, and small molecules.☆37Sep 2, 2025Updated 9 months ago
- This repository provides an implementation of the DTi2Vec tool, to identify Drug-Target interaction using network embedding and ensemble …☆12Sep 28, 2021Updated 4 years ago
- The code corresponding to Transfer Learning for a Foundational Chemistry Model☆14Dec 5, 2023Updated 2 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Code for the ICOSSAR 2021 paper titled Comparing Topology-based and Flow-based Resilience Assessment of Interdependent Infrastructure Net…☆16Apr 11, 2024Updated 2 years ago
- Filter and prioritize fusion calls☆20May 26, 2026Updated 2 weeks ago
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Sep 14, 2021Updated 4 years ago
- Extraction of action sequences from experimental procedures☆43Oct 13, 2023Updated 2 years ago
- A program analyzing 3D protein structures from PDB to generate 2D binding motifs☆17Jul 18, 2021Updated 4 years ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆28Nov 28, 2024Updated last year
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆20Nov 14, 2024Updated last year
- Documentation for Enron data.☆17Nov 23, 2024Updated last year
- JupyterCon Website☆14Mar 3, 2023Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆13May 21, 2024Updated 2 years ago
- ☆63May 2, 2019Updated 7 years ago
- Python wrapper for the IBM RXN for Chemistry API☆251Dec 10, 2025Updated 6 months ago
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Updated this week
- ☆18Jan 28, 2023Updated 3 years ago
- This repository contains the code for the paper "TaylorShift: Shifting the Complexity of Self-Attention from Squared to Linear (and Back)…☆15Feb 25, 2026Updated 3 months ago
- Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics☆13Jul 29, 2023Updated 2 years ago