JosieHong / awesome-mass-spectrometry-ml
Awesome papers and codes list of analytical chemistry-related deep learning methods
☆22Updated last month
Related projects ⓘ
Alternatives and complementary repositories for awesome-mass-spectrometry-ml
- Efficiently predicting high resolution mass spectra with graph neural networks☆24Updated last year
- Predicting tandem mass spectra from molecules☆72Updated 10 months ago
- Predicting MS1 precursor chemical formula from MS/MS data☆17Updated last year
- MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)☆28Updated last week
- [Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations☆17Updated 2 months ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆61Updated 7 months ago
- 3D_Molecular_Generation☆79Updated last year
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆51Updated 2 weeks ago
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆37Updated 6 months ago
- ☆14Updated 7 months ago
- RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative …☆63Updated last year
- Diffusion model based protein-ligand flexible docking method☆91Updated 3 weeks ago
- ☆48Updated 2 years ago
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆14Updated 2 weeks ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆56Updated 9 months ago
- ☆10Updated last year
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆29Updated last year
- Graph variational encoders for drug engineering and potentiation☆26Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆43Updated last year
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆54Updated last year
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆28Updated 9 months ago
- Obtain and organize all feasible fragmentation of molecular methods☆25Updated last year
- ☆48Updated 11 months ago
- ☆109Updated 3 weeks ago
- ☆25Updated this week
- ☆13Updated last week
- coming soon☆28Updated last year
- ☆88Updated last year
- ImageMol is a molecular image-based pre-training deep learning framework for computational drug discovery.☆46Updated 2 months ago
- ☆31Updated 9 months ago