larsbratholm / champs_kaggle
Collection of code and data related to the CHAMPS kaggle competition
☆10Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for champs_kaggle
- A Graph Neural Network (Geometric machine learning) for molecular generation☆20Updated 5 years ago
- ☆11Updated 6 months ago
- Comparing graph representations for molecular features prediction☆21Updated last year
- Matrix factorization and deep learning for molecular property prediction☆12Updated 5 years ago
- ☆31Updated 6 years ago
- Graph Learning over Macromolecule Representations☆21Updated last year
- An experimental repo for experimenting with PyTorch models☆35Updated last year
- Misc. codes for DGL practice☆9Updated 5 years ago
- ☆11Updated 5 years ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆27Updated 3 years ago
- Mol2vec notebooks for use with Binder service☆29Updated 6 years ago
- Interpreting graph convolutional filters of target prediction network☆48Updated 5 years ago
- DeepChem 2017: Deep Learning & NLP for Computational Chemistry, Biology & Nano-materials☆23Updated 6 years ago
- code for Zagidullin et al 2021 "Comparative analysis of molecular fingerprints in prediction of drug combination effects"☆16Updated 2 years ago
- CH485 - Artificial Intelligence and Chemistry☆14Updated 4 years ago
- ☆18Updated last year
- ☆19Updated 5 years ago
- Library for training Gaussian Processes on Molecules☆36Updated 2 years ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆50Updated last year
- Machine learning notebooks and code used for demonstration purposes☆23Updated 3 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Updated 3 years ago
- R codes for generating candidates of novel polymers with high thermal conductivity using iqspr (R package)☆13Updated 5 years ago
- Graph Inference on MoLEcular Topology☆26Updated last year
- Bayesian MPNNs for Molecular Property Prediction☆27Updated 3 years ago
- Molecular Structure Generation☆22Updated 3 months ago
- Autonomous generator of novel organic compounds from target physicochemical properties. It accelerates innovations in novel materials and…☆16Updated 6 years ago
- Tree Search Molecular Dynamics Simulation☆10Updated 5 years ago
- ☆60Updated 5 years ago
- Scripts for running lsc model on other datasets☆13Updated 5 years ago