pluskal-lab / MassSpecGymLinks
MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)
☆94Updated this week
Alternatives and similar repositories for MassSpecGym
Users that are interested in MassSpecGym are comparing it to the libraries listed below
Sorting:
- Predicting tandem mass spectra from molecules☆113Updated this week
- ☆87Updated 3 months ago
- Encoding MS/MS spectra using formula transformers for inferring molecular properties☆67Updated last year
- Tandem Mass Spectrum Prediction with Graph Transformers☆93Updated last year
- Awesome papers and codes list of small molecule mass spectrometry-related machine learning methods☆34Updated last month
- Recursion's molecular foundation model☆62Updated 4 months ago
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆103Updated 10 months ago
- DrugHIVE: Structure-based drug design with a deep hierarchical generative model☆105Updated 11 months ago
- Predicting MS1 precursor chemical formula from MS/MS data☆22Updated 2 years ago
- Efficiently predicting high resolution mass spectra with graph neural networks☆30Updated 2 years ago
- CheMeleon Descriptor-based Foundation Model☆90Updated last month
- COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, a…☆39Updated this week
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆70Updated 7 months ago
- Useful functions for working with small molecules☆54Updated last month
- Fast and accurate molecular docking with an AI pose scoring function☆42Updated last year
- pyPept: a python library to generate atomistic 2D and 3D representations of peptides☆79Updated last week
- A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.☆69Updated last month
- RXN for biochemical reactions☆71Updated 3 years ago
- Community-Maintained Version of mordred☆87Updated last week
- Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search (NeurIPS 2024)☆28Updated 9 months ago
- Write reproducible code for getting and processing ChEMBL☆83Updated last month
- SmartCADD is an open-source virtual screening platform that combines deep learning, computer-aided drug design (CADD), and quantum mecha…☆30Updated 9 months ago
- Official implementation of DrugGEN: Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Ad…☆84Updated last month
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆151Updated last week
- Reaction SMILES-AA mapping via language modelling☆29Updated last year
- Dataset and package for working with protein-protein interactions in 3D☆96Updated 6 months ago
- Learning Universal Representations of Intermolecular Interactions with ATOMICA☆187Updated last month
- ☆50Updated 9 months ago
- ☆46Updated 6 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆81Updated last month