Lists (6)
Bio
general knowledge in Bioinformatics.Gly
Interpretable NN
Molecules to MSMS
molecular representation and mass spectra predictionMSMS to molecules
encoding mass spectra and generating moleculesPL Docking
Stars
This repository contains implementations and illustrative code to accompany DeepMind publications
Repository for benchmarking graph neural networks (JMLR 2023)
Two time-scale update rule for training GANs
Geometric GNN Dojo provides unified implementations and experiments to explore the design space of Geometric Graph Neural Networks (ICML 2023)
Deep Reinforcement Learning for de-novo Drug Design
NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model
GEOM: Energy-annotated molecular conformations
Predicting tandem mass spectra from molecules
MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)
[ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation
Package for processing and analyzing glycans and their role in biology.
The similarity score for spectral comparison
Efficiently predicting high resolution mass spectra with graph neural networks
MassKG is a knowledge-based computational tool for annotating mass spectra of natural products and discovering novel structures from crude extracts
code tutorial for ACS e-book (2024) - Neural Networks for Chemists