HannesStark/molecule-ELECTRA

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Python
Created over 3 years ago
Updated over 3 years ago

HannesStark/molecule-ELECTRA

HannesStark

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Pre-train and evaluate Graph Neural Networks or Transformers on molecules with the ELECTRA method.

EquiBind

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

3DInfomax

Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.

FlowSite

Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding Site Design"

dirichlet-flow-matching

SMPL-NeRF

Embed human pose information into neural radiance fields (NeRF) to render images of humans in desired poses 🏃 from novel views

protein-localization

Using Transformer protein embeddings with a linear attention mechanism to make SOTA de-novo predictions for the subcellular location of proteins 🔬

Jupyter Notebook

gnn-reinforcement-learning

Representing robots as graphs for reinforcement-learning in PyBullet locomotion environments.

Jupyter Notebook

hannes-stark

Code for my website built with Angular and running on GitHub Pages.

GNN-primer

Jupyter Notebook

CodonMPNN

attention-to-binding-sites

Unsupervised method for binding site prediction using attention patterns of protein language models.

Jupyter Notebook

audioImprovement

Removing background noise from clips of speech and improving audio quality (PyTorch)

genie

bachelorThesis

TensorFlow code and LaTex for Bachelor Thesis: Understanding Variational Autoencoders' Latent Representations of Remote Sensing Images 🌍

ec-number-prediction

Using similarity in embedding space for predicting EC numbers

Jupyter Notebook

dependencyNodeRanking

R code for NetworkCentralityCalculator. A web-tool with 5 different centrality measures. LaTex and pdf for documentation and explanation of different measures with a focus on "dependency centrality".

logag

HannesStark