Roestlab / massformerLinks
Tandem Mass Spectrum Prediction with Graph Transformers
☆89Updated 9 months ago
Alternatives and similar repositories for massformer
Users that are interested in massformer are comparing it to the libraries listed below
Sorting:
- Predicting tandem mass spectra from molecules☆96Updated this week
- MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)☆73Updated 3 weeks ago
- Encoding MS/MS spectra using formula transformers for inferring molecular properties☆59Updated last year
- Efficiently predicting high resolution mass spectra with graph neural networks☆27Updated last year
- ☆72Updated this week
- ☆66Updated 9 months ago
- Self-supervised learning of molecular representations from millions of tandem mass spectra using DreaMS (Nat Biotechnology)☆58Updated 2 weeks ago
- Awesome papers and codes list of small molecule mass spectrometry-related machine learning methods☆30Updated 3 weeks ago
- Predicting MS1 precursor chemical formula from MS/MS data☆19Updated last year
- A python client for the ClassyFire API☆16Updated 5 years ago
- Meet FIORA! An in silico fragmentation algorithm designed to predict tandem mass spectra (MS/MS) with high accuracy. Using graph neural n…☆36Updated this week
- Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity☆61Updated last week
- Community-Maintained Version of mordred☆70Updated this week
- ☆47Updated 4 years ago
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- Mass Spectrometry for Small Molecules using Deep Learning☆127Updated 3 years ago
- [Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations☆22Updated 3 weeks ago
- ☆113Updated 10 months ago
- MONN: a Multi-Objective Neural Network for Predicting Pairwise Non-Covalent Interactions and Binding Affinities between Compounds and Pro…☆102Updated 4 years ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆123Updated last week
- pyPept: a python library to generate atomistic 2D and 3D representations of peptides☆71Updated 9 months ago
- Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.☆104Updated last year
- ☆62Updated 2 years ago
- ☆74Updated last year
- The graph-convolutional neural network for pka prediction☆80Updated last year
- The code for the article "Fully Automated Unconstrained Analysis of High-Resolution Mass Spectrometry Data with Machine Learning"☆27Updated 4 months ago
- The official repository of Uni-pKa☆60Updated 2 months ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆86Updated last year
- Sequence-to-drug concept adds a perspective on drug design. It can serve as an alternative method to SBDD, particularly for proteins that…☆66Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆183Updated 3 months ago