coleygroup / DiffMSLinks
☆95Updated 5 months 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)☆103Updated 3 weeks ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆66Updated 5 months ago
- ☆49Updated 8 months ago
- CheMeleon Descriptor-based Foundation Model☆96Updated 2 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆54Updated last week
- Diffusion-based molecule conformer generation☆44Updated last year
- The official repository of Uni-pKa☆86Updated 8 months ago
- Predicting tandem mass spectra from molecules☆115Updated this week
- Recursion's molecular foundation model☆64Updated 6 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆83Updated last week
- The graph-convolutional neural network for pka prediction☆91Updated last year
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆68Updated 2 years ago
- ☆68Updated 10 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 6 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆65Updated last month
- Simple, lightweight package for genetic algorithms on molecules☆59Updated last year
- ☆37Updated 8 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 9 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆50Updated last month
- Molecular Set Representation Learning☆50Updated 4 months ago
- ☆42Updated 2 weeks ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆74Updated 6 months ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆131Updated 3 years ago
- Chemical representation learning paper in Digital Discovery☆63Updated last year
- ☆64Updated 2 years ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆90Updated 10 months ago
- Useful functions for working with small molecules☆55Updated 2 months ago
- ☆29Updated 2 years ago
- Machine learning accelerated docking screens☆65Updated 10 months ago