antorsae / champs-scalar-couplingLinks
Gold medal #2 Kaggle "Predicting Molecular Properties" compatition
☆61Updated 6 years ago
Alternatives and similar repositories for champs-scalar-coupling
Users that are interested in champs-scalar-coupling are comparing it to the libraries listed below
Sorting:
- Bosch solution to CHAMPS Kaggle competition☆128Updated last year
- Code for the CHAMPS Predicting Molecular Properties Kaggle competition☆52Updated 6 years ago
- ☆81Updated last year
- Interpreting graph convolutional filters of target prediction network☆48Updated 6 years ago
- Molecular Generation for Desired Transcriptome Changes with Adversarial Autoencoders☆53Updated 5 years ago
- This repository contains code for reproducing results in our paper Interpreting Potts and Transformer Protein Models Through the Lens of …☆58Updated 3 years ago
- Tasks Assessing Protein Embeddings (TAPE), a set of five biologically relevant semi-supervised learning tasks spread across different dom…☆121Updated 4 years ago
- ☆34Updated 5 years ago
- Implementation of "Semi-supervised learning of hierarchical representations of molecules using neural message passing" (arXiv:1711.10168)☆14Updated 7 years ago
- BayesGrad: Explaining Predictions of Graph Convolutional Networks☆63Updated 3 years ago
- Pytorch reimplementation of Molecule Attention Transformer, which uses a transformer to tackle the graph-like structure of molecules☆58Updated 4 years ago
- Molecular-GAT☆21Updated 7 years ago
- ☆59Updated 6 years ago
- An experimental repo for experimenting with PyTorch models☆36Updated 2 years ago
- Large-scale ligand-based virtual screening for potential SARS-Cov-2 inhibitors using a deep neural network☆52Updated 5 years ago
- A project to enable optimization of molecules by transforming them to and from a continuous representation.☆155Updated 8 years ago
- ☆43Updated 2 years ago
- Energy-based models for atomic-resolution protein conformations☆100Updated 3 years ago
- Predicting protein structure through sequence modeling☆112Updated 5 years ago
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆39Updated 7 years ago
- Implementation of trRosetta and trDesign for Pytorch, made into a convenient package, for protein structure prediction and design☆83Updated 4 years ago
- Hierarchical Inter-Message Passing for Learning on Molecular Graphs☆80Updated 3 years ago
- Similarity Ensemble Approach with deep learning substance fingerprints☆61Updated 9 years ago
- Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)☆96Updated 3 years ago
- ☆63Updated 6 years ago
- ☆97Updated 5 years ago
- The official implementation of the Molecule Attention Transformer.☆250Updated 5 years ago
- Molecular AutoEncoder in PyTorch☆92Updated 5 years ago
- PyTorch library of layers acting on protein representations☆119Updated last year
- Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"☆39Updated 10 months ago