boschresearch / BCAI_kaggle_CHAMPSLinks
Bosch solution to CHAMPS Kaggle competition
☆124Updated 9 months ago
Alternatives and similar repositories for BCAI_kaggle_CHAMPS
Users that are interested in BCAI_kaggle_CHAMPS are comparing it to the libraries listed below
Sorting:
- Gold medal #2 Kaggle "Predicting Molecular Properties" compatition☆61Updated 5 years ago
- Code for the CHAMPS Predicting Molecular Properties Kaggle competition☆52Updated 5 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆98Updated 4 years ago
- ☆59Updated 6 years ago
- Molecular-GAT☆21Updated 7 years ago
- The official implementation of the Molecule Attention Transformer.☆246Updated 5 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆79Updated last year
- Chemical Property Prediction with Graph Convolutional Networks☆60Updated 5 years ago
- ☆63Updated 6 years ago
- Molecular Generation for Desired Transcriptome Changes with Adversarial Autoencoders☆53Updated 4 years ago
- Interpreting graph convolutional filters of target prediction network☆48Updated 6 years ago
- ☆98Updated 5 years ago
- ☆123Updated last year
- Tasks Assessing Protein Embeddings (TAPE), a set of five biologically relevant semi-supervised learning tasks spread across different dom…☆120Updated 3 years ago
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆39Updated 7 years ago
- GraphNVP: An Invertible Flow Model for Generating Molecular Graphs☆93Updated 3 years ago
- ☆61Updated 6 years ago
- An experimental repo for experimenting with PyTorch models☆36Updated 2 years ago
- Implementation of trRosetta and trDesign for Pytorch, made into a convenient package, for protein structure prediction and design☆82Updated 3 years ago
- ☆167Updated 3 years ago
- Pytorch reimplementation of Molecule Attention Transformer, which uses a transformer to tackle the graph-like structure of molecules☆59Updated 4 years ago
- ☆81Updated last year
- Molecular AutoEncoder in PyTorch☆90Updated 5 years ago
- A Graph Neural Network (Geometric machine learning) for molecular generation☆21Updated 5 years ago
- A project to enable optimization of molecules by transforming them to and from a continuous representation.☆155Updated 8 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆66Updated 2 years ago
- Tensorflow implementation of MolGAN: An implicit generative model for small molecular graphs☆275Updated last year
- Data and models (with prediction scripts) used in publications related to Apollo1060 platform☆64Updated last year
- Literature of deep learning for graphs in Chemistry and Biology☆200Updated 4 years ago
- PyTorch implementations of protein secondary structure prediction on CB513.☆16Updated 6 years ago