bayer-science-for-a-better-life/abfe-benchmark

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bayer-science-for-a-better-life/abfe-benchmark

bayer-science-for-a-better-life

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Img2Mol

Jupyter Notebook

phc-gnn

Implementation of the Paper: "Parameterized Hypercomplex Graph Neural Networks for Graph Classification" by Tuan Le, Marco Bertolini, Frank Noé and Djork-Arné Clevert

data2text-bioleaflets

Biomedical Data-to-Text Generation via Fine-Tuning Transformers

pKAI

pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction

neuraldecipher

Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structures" by Tuan Le, Robin Winter, Frank Noé and Djork-Arné Clevert

topefind-public

Finding the pitfalls of deep learning predictors of interacting residues in antibodies 🦠

contrastive-reconstruction

Tensorflow-keras implementation for Contrastive Reconstruction (ConRec) : a self-supervised learning algorithm that obtains image representations by jointly optimizing a contrastive and a self-reconstruction loss.

pege

Protein Environment Graph Embeddings

abbert-cerebras

plant-triplet-net

molnet-geometric-lightning

MoleculeNet Benchmarks in Pytorch Lightning with Torch Geometirc

Jupyter Notebook

mtnngc_admet

grami-example

Example project showing how to use GraMi

hbond-benchmark

Adding H-donor-acceptor bonds to GNNs

Jupyter Notebook

mlr-challenges-frankenbody

Bayer's MLR antibody data modelling challenge

eh-benchmark

Boosting GNN performance with lightweight QM features

beehive

Side project for helping beekeepers. Segment and classify honeycomb pictures to find out how many larvae, eggs, nectar, etc are in the brood.

XAI4Embeddings

openslide-python-feedstock

A conda-smithy repository for openslide-python.