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ac-bo-hackathon.github.io

awesome-spectra

🌈 A collaborative list of awesome tools for spectroscopy. Also, check:

baybe

Bayesian Optimization and Design of Experiments

chem01_molecular-descriptors

Smiles, Mordred, RDKIT

chemotools

Integrate your chemometric tools with scikit-learn standards 🧪 🤖

chronos-forecasting

Chronos: Pretrained (Language) Models for Probabilistic Time Series Forecasting

deeplearning_for_vis-nir_spectra

Deep Learning models applied to the analysis of VIS-NIR spectral data

deepore

Deep learning for rapid characterization of porous materials

fcwt

The fast Continuous Wavelet Transform (fCWT) is a library for fast calculation of CWT.

gauche

A Library for Gaussian Processes in Chemistry

gedankennet

Codes and demo for the paper Self-supervised Learning of Hologram Reconstruction using Physics Consistency

gphsp

Code to build a probabilistic predictive model for HSP

gpsol

learn_python

Introduction to Scientific Computing with Python

long-acting-injectables

Code and results for Machine Learning Models to Accelerate the Design of Polymeric Long-Acting Injectables

m2cgen

Transform ML models into a native code (Java, C, Python, Go, JavaScript, Visual Basic, C#, R, PowerShell, PHP, Dart, Haskell, Ruby, F#, Rust) with zero dependencies

mdc

Matlab Dynamics and Control

me3cs

The chemometrical package for python

mettlertoledoopcua

OPC UA Server for Mettler Toledo Scales

mordred-community

Community-Maintained Version of mordred

mssa

Multivariate Singular Spectrum Analysis (mSSA): Forecasting and Imputation algorithm for multivariate time series

mtl_chiparameter

Sample code for "Predicting polymer-solvent miscibility using machine-learned Flory-Huggins interaction parameters

pds

Machine Learning for Engineers

pharmaoss

Open Source Hardware and Software for PAT in Pharma

pharmapy

A numerical platform for the digital design of pharmaceutical processes

phys_prop_mat_jwk

physo

Physical Symbolic Optimization

porous_material_101

Tutorial repository of introduction to porous materials using MATLAB

practical_cheminformatics_tutorials

Practical Cheminformatics Tutorials

pyoct

Image reconstruction and data processing for spectral-domain optical coherence tomography