rxn4chemistry / multimodal-spectroscopic-datasetLinks
Code for generation and benchmarks of the Multimodal Spectroscopic Dataset
☆44Updated 2 months ago
Alternatives and similar repositories for multimodal-spectroscopic-dataset
Users that are interested in multimodal-spectroscopic-dataset are comparing it to the libraries listed below
Sorting:
- ☆38Updated last month
- ☆40Updated 2 weeks ago
- An atom-bond transformer-based message passing neural network for molecular property prediction.☆37Updated 2 years ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆43Updated 3 weeks ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆60Updated 2 months ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆124Updated 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
- This repo contains ReactionDataExtractor v.2 - software toolkit for extraction of information from chemical reaction schemes☆29Updated last year
- Prediction molecular structure from NMR spectra☆34Updated last year
- ☆59Updated last year
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆60Updated 10 months ago
- ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks. Developed in Hiroshima University.☆26Updated last week
- [COLING 2025]A curated paper list about LLMs for chemistry☆89Updated last week
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆33Updated 2 years ago
- Triplet Graph Transformer☆47Updated last year
- ☆22Updated 9 months ago
- Serializing molecule 3D structures☆13Updated 9 months ago
- ☆35Updated 4 months ago
- ☆17Updated last year
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆106Updated last month
- Molecular Set Representation Learning☆47Updated last month
- ChemNLP: A Natural Language Processing based Library for Materials Chemistry Text Data☆75Updated 2 months ago
- Official implementation of SketchMol.☆26Updated 6 months ago
- Implementation of AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction☆15Updated 2 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 3 months ago
- [NeurIPS 2023] "Understanding the Limitations of Deep Models for Molecular Property Prediction: Insights and Solutions"☆11Updated last year
- MDM☆55Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆65Updated last year
- Predicting Organic Reactivity with LocalTransform☆47Updated 5 months ago
- ☆78Updated last year