JosieHong / awesome-smallmol-massspec-mlLinks
Awesome papers and codes list of small molecule mass spectrometry-related machine learning methods
☆32Updated 2 months ago
Alternatives and similar repositories for awesome-smallmol-massspec-ml
Users that are interested in awesome-smallmol-massspec-ml are comparing it to the libraries listed below
Sorting:
- Predicting MS1 precursor chemical formula from MS/MS data☆23Updated last year
- MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)☆88Updated 3 months ago
- Predicting tandem mass spectra from molecules☆106Updated last month
- Efficiently predicting high resolution mass spectra with graph neural networks☆28Updated 2 years ago
- [Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations☆22Updated 3 months ago
- Molecular Set Representation Learning☆47Updated last month
- ☆83Updated last month
- Encoding MS/MS spectra using formula transformers for inferring molecular properties☆64Updated last year
- ☆37Updated 2 months ago
- Recursion's molecular foundation model☆57Updated 2 months ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆20Updated 4 months ago
- ☆31Updated last month
- Molecular Hypergraph Neural Network☆38Updated last month
- ☆35Updated 4 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆43Updated 3 weeks ago
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆19Updated 9 months ago
- ☆38Updated last month
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆69Updated last year
- ImageMol is a molecular image-based pre-training deep learning framework for computational drug discovery.☆54Updated 6 months ago
- ☆42Updated 5 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆77Updated last month
- Fast and accurate molecular docking with an AI pose scoring function☆41Updated last year
- Tandem Mass Spectrum Prediction with Graph Transformers☆92Updated last year
- ☆37Updated last year
- Neural relational inference for molecular dynamics simulations☆59Updated 2 years ago
- substructure search in large combinatorial spaces using openchemlib☆22Updated 3 weeks ago
- ☆28Updated last year
- ☆37Updated 5 months ago
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆40Updated last year
- ☆24Updated 6 months ago