coleygroup / DiffMSLinks
☆75Updated 3 weeks ago
Alternatives and similar repositories for DiffMS
Users that are interested in DiffMS are comparing it to the libraries listed below
Sorting:
- MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)☆77Updated last month
- Predicting tandem mass spectra from molecules☆98Updated last week
- Awesome papers and codes list of small molecule mass spectrometry-related machine learning methods☆31Updated last month
- Predicting MS1 precursor chemical formula from MS/MS data☆19Updated last year
- Multi-domain Distribution Learning for De Novo Drug Design☆90Updated 3 months ago
- The official repository of Uni-pKa☆62Updated 2 months ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆64Updated 2 years ago
- Community-Maintained Version of mordred☆73Updated this week
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)☆93Updated 2 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 3 months ago
- ☆40Updated 3 months ago
- Machine learning accelerated docking screens☆54Updated 5 months ago
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 7 months ago
- Recursion's molecular foundation model☆50Updated 3 weeks ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆68Updated 2 weeks ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆65Updated 6 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆43Updated this week
- Diffusion-based molecule conformer generation☆41Updated last year
- Sample-efficient Generative Molecular Design using Memory Manipulation☆55Updated 2 weeks ago
- The graph-convolutional neural network for pka prediction☆80Updated last year
- ai_in_chemistry_workshop☆77Updated 9 months ago