larsbratholm / champs_kaggleLinks
Collection of code and data related to the CHAMPS kaggle competition
☆10Updated 3 years ago
Alternatives and similar repositories for champs_kaggle
Users that are interested in champs_kaggle are comparing it to the libraries listed below
Sorting:
- An experimental repo for experimenting with PyTorch models☆35Updated 2 years ago
- Graph Learning over Macromolecule Representations☆22Updated 2 years ago
- A Graph Neural Network (Geometric machine learning) for molecular generation☆21Updated 5 years ago
- Comparing graph representations for molecular features prediction☆24Updated last year
- Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2021).☆14Updated 4 years ago
- Graph Inference on MoLEcular Topology☆26Updated 2 years ago
- Library for training Gaussian Processes on Molecules☆36Updated 3 years ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Updated 2 years ago
- Materials Design by Monte Carlo Tree Search☆34Updated 3 years ago
- Bayesian MPNNs for Molecular Property Prediction☆27Updated 4 years ago
- ☆31Updated 6 years ago
- ☆49Updated 2 years ago
- code for Zagidullin et al 2021 "Comparative analysis of molecular fingerprints in prediction of drug combination effects"☆16Updated 2 years ago
- Machine learning for molecules workshop 2022☆14Updated 2 years ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆28Updated 4 years ago
- ☆19Updated 6 years ago
- Bosch solution to CHAMPS Kaggle competition☆124Updated 9 months ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆22Updated 2 years ago
- A distributed framework based on Monte Carlo tree search for accelerating molecular discovery.☆14Updated 7 years ago
- Enhanced protein mutational sampling using time-lagged variational autoencoders☆30Updated 6 years ago
- ☆11Updated 6 years ago
- Heteroscedastic Bayesian Optimisation in Numpy☆21Updated 2 years ago
- Misc. codes for DGL practice☆9Updated 5 years ago
- A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).☆20Updated last year
- Autonomous characterization of molecular compounds from small datasets without descriptors☆44Updated 2 years ago
- Molecular-GAT☆21Updated 7 years ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆30Updated 2 years ago
- ☆17Updated last year
- Mol2vec notebooks for use with Binder service☆29Updated 7 years ago
- Molecular Dynamic Graph Neural Network☆19Updated 3 years ago