pluskal-lab / MassSpecGym
MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)
☆53Updated 2 weeks ago
Alternatives and similar repositories for MassSpecGym:
Users that are interested in MassSpecGym are comparing it to the libraries listed below
- Efficiently predicting high resolution mass spectra with graph neural networks☆26Updated last year
- Predicting tandem mass spectra from molecules☆87Updated last year
- Encoding MS/MS spectra using formula transformers for inferring molecular properties☆52Updated 8 months ago
- Predicting MS1 precursor chemical formula from MS/MS data☆17Updated last year
- DreaMS (Deep Representations Empowering the Annotation of Mass Spectra)☆24Updated this week
- ☆21Updated 5 months ago
- Biosynthesis Navigator for Natural Products☆43Updated 2 years ago
- ☆32Updated 2 months ago
- Awesome papers and codes list of analytical chemistry-related deep learning methods☆27Updated last month
- Bioinformatics and Cheminformatics protocols for peptide analysis☆40Updated 2 years ago
- Python package to atom map, correct and suggest enzymatic reactions☆35Updated 10 months ago
- ☆62Updated 6 months ago
- pqsar2cpd is a deep learning algorithm for translation of activity profiles into novel molecules.☆30Updated last year
- RXN for biochemical reactions☆66Updated 2 years ago
- Useful functions for working with small molecules☆45Updated last month
- A python client for the ClassyFire API☆16Updated 4 years ago
- pyPept: a python library to generate atomistic 2D and 3D representations of peptides☆68Updated 6 months ago
- Recursion's molecular foundation model☆38Updated 4 months ago
- ☆27Updated 3 years ago
- Fast and accurate molecular docking with an AI pose scoring function☆37Updated last year
- COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, a…☆22Updated this week
- Reaction SMILES-AA mapping via language modelling☆29Updated 5 months ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆96Updated last week
- Plugin for folding sequences directly in PyMOL☆26Updated 2 months ago
- Curated list on Deep Transformers Applications on Biology and Chemistry☆18Updated last year
- This repository contains training data for retention time prediction for the identification of metabolites from non-targeted LC-MS based …☆41Updated 2 months ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆47Updated last month
- Tandem Mass Spectrum Prediction with Graph Transformers☆80Updated 6 months ago
- Dataset and package for working with protein-protein interactions in 3D☆90Updated 2 weeks ago