Predicting molecular structure from Infrared (IR) Spectra
☆29Jun 6, 2024Updated last year
Alternatives and similar repositories for rxn-ir-to-structure
Users that are interested in rxn-ir-to-structure are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 5 months ago
- A framework that predicts the molecular structure when given Infrared and 13C Nuclear magnetic resonance spectra without referring to any…☆10Jan 17, 2024Updated 2 years ago
- ☆21Dec 1, 2025Updated 3 months ago
- Plots IR spectra from from ORCA output files☆22Oct 2, 2024Updated last year
- Prediction molecular structure from NMR spectra☆43Mar 19, 2024Updated 2 years ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.☆16Sep 10, 2025Updated 6 months ago
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆13Feb 23, 2026Updated last month
- ☆13Jan 13, 2025Updated last year
- ☆31Mar 14, 2021Updated 5 years ago
- Code for generation and benchmarks of the Multimodal Spectroscopic Dataset☆52Jun 23, 2025Updated 9 months ago
- hrtem lattice fringe image analysis algorithms - developed for carbon nanostructure analysis☆10Jan 9, 2026Updated 2 months ago
- Automation of VASP DFT workflows with ASE - application scripts☆14May 24, 2023Updated 2 years ago
- ☆16Feb 12, 2026Updated last month
- Predicting tandem mass spectra from molecules☆135Feb 10, 2026Updated last month
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- Public Version of the Freight and Fuel Transportation Optimization Tool☆15Jan 13, 2026Updated 2 months ago
- A backend web service provides NMR/IR/MS processing for jcamp/RAW/mzML files.☆16Updated this week
- ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge☆35Jul 12, 2023Updated 2 years ago
- ☆25May 29, 2025Updated 10 months ago
- ☆25Mar 8, 2023Updated 3 years ago
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆20Nov 6, 2024Updated last year
- Accelerating Bayesian reaction optimization with limited data☆12Aug 5, 2023Updated 2 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Jun 28, 2018Updated 7 years ago
- Library for Financial Applications (WP5)☆10Mar 20, 2026Updated last week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Machine learning with Qiskit☆10Feb 4, 2020Updated 6 years ago
- A brain for self-driving laboratories☆47May 21, 2025Updated 10 months ago
- Portfolio Optimization on a Quantum computer.☆15Apr 15, 2022Updated 3 years ago
- Examples that illustrate the possibilities of the Quantum Inspire platform to run more complex algorithms☆12May 31, 2024Updated last year
- ☆24Oct 9, 2025Updated 5 months ago
- Extract structure-functions from data using XAI and LLMs☆27Jan 20, 2025Updated last year
- A variation on a standard Decision Tree such as that in sklearn, where nodes may be based on an aggregation of multiple splits.☆10May 24, 2024Updated last year
- Code for ICLR'24 Paper "Decoupling Weighing and Selecting for Integrating Multiple Graph Pre-training Tasks"☆10Mar 12, 2024Updated 2 years ago
- Mirror of http://zeoplusplus.org/☆13May 3, 2018Updated 7 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)☆116Nov 13, 2025Updated 4 months ago
- An interpretable kNN based on aggregating the predictions of multiple 2d spaces.☆13Oct 21, 2024Updated last year
- ☆15Jun 25, 2025Updated 9 months ago
- NequIP extension package that adapts the Allegro equivariant GNN architecture to predict the electric response of materials☆35Mar 19, 2026Updated last week
- Molecular frequency-dependent response properties for arbitrary operators☆11Mar 21, 2026Updated last week
- ☆16Feb 17, 2026Updated last month
- Quick tools for materials chemistry☆19May 29, 2024Updated last year