Predicting molecular structure from Infrared (IR) Spectra
☆31Jun 6, 2024Updated 2 years ago
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:
- Code and examples to compute IR spectra from normal mode analysis☆15Jul 28, 2022Updated 4 years 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
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 9 months ago
- A repository for physico-chemical data extracted from the NIST Chemistry WebBook☆19May 20, 2026Updated 2 months ago
- Prediction molecular structure from NMR spectra☆48Mar 19, 2024Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ✨✨ Latest Advances on AI for Spectra Data Analysis (SpectraAI)☆25Nov 24, 2025Updated 8 months ago
- Predicting tandem mass spectra from molecules☆147Jul 9, 2026Updated 2 weeks ago
- Plots IR spectra from from ORCA output files☆23May 9, 2026Updated 2 months ago
- Code for generation and benchmarks of the Multimodal Spectroscopic Dataset☆57Jun 23, 2025Updated last year
- Python code for mechanistic dataset generation☆23Aug 19, 2025Updated 11 months ago
- Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.☆16Sep 10, 2025Updated 10 months ago
- hrtem lattice fringe image analysis algorithms - developed for carbon nanostructure analysis☆10Jan 9, 2026Updated 6 months ago
- ☆22Jun 22, 2026Updated last month
- Automation of VASP DFT workflows with ASE - application scripts☆23May 24, 2023Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆13Jan 13, 2025Updated last year
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆14Feb 23, 2026Updated 5 months ago
- Crystal Host-Guided Generation☆19Apr 24, 2025Updated last year
- Public Version of the Freight and Fuel Transportation Optimization Tool☆15Apr 16, 2026Updated 3 months ago
- A python package for efficient conformer sampling for transition states☆25Jun 10, 2026Updated last month
- ☆32Mar 14, 2021Updated 5 years ago
- Public FSM implementation with support for ML-based potential energy surfaces☆17Jun 23, 2026Updated last month
- Bondorder and formal charge determination for molecules☆10Jan 16, 2022Updated 4 years ago
- IBM Quantum Challenge Fall 2023☆10May 23, 2023Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ☆25Mar 8, 2023Updated 3 years ago
- A backend web service provides NMR/IR/MS processing for jcamp/RAW/mzML files.☆16Jul 22, 2026Updated last week
- Savoie Group's Yet Another Reaction Program for high-thoughput chemical reaction characterization☆33Updated this week
- Predicting molecular structure from multimodal spectroscopic data☆29Jun 19, 2026Updated last month
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆54Jun 28, 2018Updated 8 years ago
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆20Nov 6, 2024Updated last year
- ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge☆35Jul 12, 2023Updated 3 years ago
- ☆23Oct 9, 2025Updated 9 months ago
- ☆25May 29, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆16Apr 22, 2025Updated last year
- Portfolio Optimization on a Quantum computer.☆15Apr 15, 2022Updated 4 years ago
- 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 2 years ago
- ☆25May 19, 2022Updated 4 years ago
- Accelerating Bayesian reaction optimization with limited data☆13Aug 5, 2023Updated 2 years ago
- Code for ICLR'24 Paper "Decoupling Weighing and Selecting for Integrating Multiple Graph Pre-training Tasks"☆10Mar 12, 2024Updated 2 years ago
- An interpretable kNN based on aggregating the predictions of multiple 2d spaces.☆13Oct 21, 2024Updated last year