kunalghosh / Deep-Learning-Spectroscopy
Code for deep learning models to predict molecular electronic properties.
☆16Updated last year
Alternatives and similar repositories for Deep-Learning-Spectroscopy
Users that are interested in Deep-Learning-Spectroscopy are comparing it to the libraries listed below
Sorting:
- molecule design for fluorescence☆12Updated 3 years ago
- An engine for electrostatic ML embedding for multiscale modelling.☆17Updated 2 weeks ago
- an automatic plot digitizer for spectroscopy images (i.e. XANES and Raman)☆34Updated 2 years ago
- Quantum Chemistry is awesome. Throw your textbook in the garbage, light the garbage can on fire, and blend the ashes into your cold brew …☆20Updated 2 years ago
- R codes for generating candidates of novel polymers with high thermal conductivity using iqspr (R package)☆14Updated 6 years ago
- Spectroscopy with Deep Learning☆29Updated 6 years ago
- ☆25Updated 2 years ago
- ☆36Updated 3 years ago
- polyGNN is a Python library to automate ML model training for polymer informatics.☆39Updated 3 months ago
- Repository containing code for analysis of Raman and IR spectra datasets☆27Updated 4 years ago
- ☆14Updated last year
- Calculating paramagnetic NMR effects in proteins☆9Updated 2 years ago
- do the Fourier transform using the method of Padé approximants☆22Updated 6 months ago
- Tools for loading, processing, and plotting multidimensional spectroscopy data.☆18Updated 2 months ago
- Statistical Mechanics for Chemistry and Biology☆12Updated last week
- Point Edge Transformer☆26Updated last month
- Graph Learning over Macromolecule Representations☆21Updated 2 years ago
- Convergence of multiple synthetic paradigms in a universally programable chemical synthesis machine☆12Updated 4 years ago
- Deep Molecular Dreaming☆25Updated 11 months ago
- Superconductors material dataset☆26Updated last year
- A package for plotting and manipulating 1D spectra☆11Updated 9 months ago
- A dissipative particle dynamics (DPD) project.☆11Updated last year
- A deep learning-based framework to uniquely identify an uncorrelated, isometric and meaningful latent representation.☆17Updated last year
- Master's disseration source code to find peaks of Raman Spectroscopy of CZTS and fit Lorentzians to decompose the structure.☆39Updated 6 months ago
- Applying Maths in the Chemical and Biomolecular Sciences by Godfrey Beddard☆14Updated 3 weeks ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆36Updated 2 years ago
- ANN based NMR peak picker☆20Updated this week
- ☆40Updated last year
- ☆19Updated 6 years ago
- Noise learning for Raman microscopy☆11Updated last year