HannesStark / GNN-primer
☆13Updated last year
Alternatives and similar repositories for GNN-primer:
Users that are interested in GNN-primer are comparing it to the libraries listed below
- Curated list on Deep Transformers Applications on Biology and Chemistry☆18Updated 2 years ago
- Chemprop benchmarking scripts and data for v1☆26Updated 10 months ago
- ☆15Updated last year
- a toolbox for the manipulation, modelling and analysis of molecular structures☆27Updated 6 months ago
- GNN enabled surrogate modeling for chemical docking☆14Updated 2 years ago
- Cython implementation of PDB -> DataFrame parsing☆23Updated last year
- SE(3)-equivariant point cloud networks for virtual screening☆20Updated last year
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆20Updated last year
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Clusters protein chains based on CA distance difference☆14Updated 2 months ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆13Updated 4 months ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆21Updated 2 months ago
- The software system of improving AlphaFold2- and AlphaFold-Multimer-based protein tertiary & quaternary structure prediction. It was deve…☆28Updated last year
- Differentiable Pairing using Alignment-based Language Models☆19Updated last year
- ☆23Updated 11 months ago
- ☆14Updated 2 months ago
- Molecular Out-Of-Distribution☆37Updated last week
- A bridge between Biotite and OpenMM☆14Updated last month
- Learning with uncertainty for biological discovery and design☆34Updated 2 years ago
- Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions☆24Updated last year
- ☆19Updated 5 years ago
- Web cards/apps describing peptides☆28Updated 2 years ago
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆23Updated last month
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆21Updated 2 weeks ago
- This repository contains a set of scripts for performing singular value decomposition on protein multiple sequence alignments, and analyz…☆11Updated 8 months ago
- NodeCoder is a general framework based on graph convolutional neural network for protein function prediction.☆33Updated 11 months ago
- Code for ICML 2023 paper "Reprogramming Pretrained Language Models for Antibody Sequence Infilling"☆23Updated last year
- Automatic Retrieval and ClusTering of Interfaces in Complexes from 3D structural information☆29Updated 2 weeks ago
- The Automated Protein-Protein Free Energy tooL (APPFEL.py) is designed to calculate the affinity of any protein-protein complex starting …☆10Updated 10 months ago
- Fast and accurate molecular docking with an AI pose scoring function☆37Updated last year