Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs
☆20Nov 6, 2024Updated last year
Alternatives and similar repositories for FragNet
Users that are interested in FragNet are comparing it to the libraries listed below
Sorting:
- Official Implementation of the Paper "MAGNet: Motif-Agnostic Generation of Molecules from Shapes"☆15Nov 25, 2023Updated 2 years ago
- Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…☆26Jan 25, 2023Updated 3 years ago
- Efficiently predicting high resolution mass spectra with graph neural networks☆32Aug 3, 2023Updated 2 years ago
- Predicting tandem mass spectra from molecules☆135Feb 10, 2026Updated last month
- [NeurIPS 2024] Implementation of "Enhancing Graph Transformers with Hierarchical Distance Structural Encoding"☆16May 19, 2025Updated 10 months ago
- ☆22Sep 18, 2025Updated 6 months ago
- This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.☆43Apr 24, 2024Updated last year
- [Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations☆23Oct 13, 2025Updated 5 months ago
- A Graph Neural Network for molecular property prediction with four levels of Interpretability.☆31Feb 26, 2026Updated 3 weeks ago
- [NeurIPS 2023] "Rethinking Tokenizer and Decoder in Masked Graph Modeling for Molecules"☆40Mar 16, 2024Updated 2 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Apr 11, 2021Updated 4 years ago
- Ms2 basEd saMple vectOrization (memo) package☆17Jun 13, 2023Updated 2 years ago
- Code of "Instruction Multi-Constraint Molecular Generation Using a Teacher-Student Large Language Model"☆14Jul 8, 2025Updated 8 months ago
- Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules☆14Nov 21, 2022Updated 3 years ago
- MASS-SPEC ATTENDS TO DE NOVO MOLECULAR GENERATION☆20Sep 23, 2025Updated 5 months ago
- ☆45Nov 20, 2025Updated 4 months ago
- ☆13Jul 24, 2025Updated 7 months ago
- ☆16Sep 10, 2023Updated 2 years ago
- ☆20Aug 5, 2025Updated 7 months ago
- The dataset, code, and software for the paper 'Retention Time Prediction for Chromatographic Enantioseparation by Quantile Geometry-enhan…☆19Jul 18, 2023Updated 2 years ago
- Implementation of the Paper "Physics Informed Diffusion Model for Protein Pocket Specific 3D Molecular Generation" published in Computers…☆14Mar 14, 2024Updated 2 years ago
- Neural Message Passing for NMR Chemical Shift Prediction☆11Aug 10, 2022Updated 3 years ago
- ☆17Dec 5, 2024Updated last year
- a python package for molecular formula analysis in MS-based small molecule studies☆33Jan 28, 2026Updated last month
- A simple and effective Contrastive Graph-Image Pre-training framework for molecular representation learning (BIB 2023)☆11Sep 6, 2024Updated last year
- ICLR 2026: Implementation of our unlearning method "Partial Model Collapse" introduced in: "Model Collapse Is Not a Bug but a Feature in …☆27Jan 4, 2026Updated 2 months ago
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆72Mar 1, 2026Updated 2 weeks ago
- ☆11Oct 10, 2024Updated last year
- ☆14Jul 24, 2023Updated 2 years ago
- ☆16Jul 20, 2022Updated 3 years ago
- ☆14Jun 4, 2024Updated last year
- Chiral Version of the MinHashed Atom-Pair Fingerprint☆24Dec 20, 2024Updated last year
- ☆11Aug 31, 2024Updated last year
- ☆25Feb 23, 2026Updated 3 weeks ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆91Feb 9, 2026Updated last month
- Obtain and organize all feasible fragmentation of molecular methods☆35Aug 4, 2023Updated 2 years ago
- MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)☆116Nov 13, 2025Updated 4 months ago
- Official code repository for the paper Exploring Chemical Space with Score-based Out-of-distribution Generation (ICML 2023)☆40May 19, 2024Updated last year
- ☆16Sep 30, 2024Updated last year