FTIR-Deep Learning - FTIR Deep Learning With Python

Related tags

Deep Learning FTIR-Deep_Learning
Overview

CANDIY-spectrum

Human analyis of chemical spectra such as Mass Spectra (MS), Infra-Red Specta (FTIR), and Nuclear Magnetic Resonance is both time consuming and potentially inaccurate. This project aims to develop a set of methodologies incorporating these spectra for the prediction of chemical functional groups and structures.

Scraping

Manual Scraping

IR and MS spectra were downloaded from NIST website. https://webbook.nist.gov/chemistry/. Scraping can be done through replacing the correct CAS number in the placeholder. https://webbook.nist.gov/cgi/cbook.cgi?ID="insert_cas"&Units=SI and downloading the required spectra.

(Or)

Automatic Scraping

Download all the species name available in NIST from this link https://webbook.nist.gov/chemistry/download/. Change path of cas_list to where the species name file is stored.

python scrap.py --save_dir='./data/' --cas_list='species.txt' --scrap_IR=true --scrap_MS=true --scrap_InChi=true

Prepare dataset

Parse all jdx files of IR and Mass spectra to standardize and store in a csv format. Also, parse inchi.txt to create target csv indicating presence of functional groups

python prepare_load_dataset.py --data_dir='./data/' --cas_list='species.txt'

Train the model

Run Spectra_Train.ipynb to train the model.

You might also like...
🔥 Cogitare - A Modern, Fast, and Modular Deep Learning and Machine Learning framework for Python
🔥 Cogitare - A Modern, Fast, and Modular Deep Learning and Machine Learning framework for Python

Cogitare is a Modern, Fast, and Modular Deep Learning and Machine Learning framework for Python. A friendly interface for beginners and a powerful too

Cogitare - Modern and Easy Deep Learning with Python 76 Sep 30, 2022
Codes for realizing theories learned from Data Mining, Machine Learning, Deep Learning without using the present Python packages.

Codes-for-Algorithms Codes for realizing theories learned from Data Mining, Machine Learning, Deep Learning without using the present Python packages.

Tracy (Shengmin) Tao 1 Apr 12, 2022
🧠 A PyTorch implementation of 'Deep CORAL: Correlation Alignment for Deep Domain Adaptation.', ECCV 2016
🧠 A PyTorch implementation of 'Deep CORAL: Correlation Alignment for Deep Domain Adaptation.', ECCV 2016

Deep CORAL A PyTorch implementation of 'Deep CORAL: Correlation Alignment for Deep Domain Adaptation. B Sun, K Saenko, ECCV 2016' Deep CORAL can learn

Andy Hsu 200 Dec 25, 2022
Awesome Deep Graph Clustering is a collection of SOTA, novel deep graph clustering methods

ADGC: Awesome Deep Graph Clustering ADGC is a collection of state-of-the-art (SOTA), novel deep graph clustering methods (papers, codes and datasets).

yueliu1999 297 Dec 27, 2022
Visualizer for neural network, deep learning, and machine learning models
Visualizer for neural network, deep learning, and machine learning models

Netron is a viewer for neural network, deep learning and machine learning models. Netron supports ONNX (.onnx, .pb, .pbtxt), Keras (.h5, .keras), Tens

Lutz Roeder 21k Jan 6, 2023
PArallel Distributed Deep LEarning: Machine Learning Framework from Industrial Practice （『飞桨』核心框架，深度学习&机器学习高性能单机、分布式训练和跨平台部署）
PArallel Distributed Deep LEarning: Machine Learning Framework from Industrial Practice （『飞桨』核心框架，深度学习&机器学习高性能单机、分布式训练和跨平台部署）

English | 简体中文 Welcome to the PaddlePaddle GitHub. PaddlePaddle, as the only independent R&D deep learning platform in China, has been officially open

null 19.4k Jan 4, 2023
Machine learning framework for both deep learning and traditional algorithms
Machine learning framework for both deep learning and traditional algorithms

NeoML is an end-to-end machine learning framework that allows you to build, train, and deploy ML models. This framework is used by ABBYY engineers for

NeoML 704 Dec 27, 2022
Deep Learning and Reinforcement Learning Library for Scientists and Engineers 🔥
Deep Learning and Reinforcement Learning Library for Scientists and Engineers 🔥

TensorLayer is a novel TensorFlow-based deep learning and reinforcement learning library designed for researchers and engineers. It provides an extens

TensorLayer Community 7.1k Dec 27, 2022
Predict stock movement with Machine Learning and Deep Learning algorithms

Project Overview Stock market movement prediction using LSTM Deep Neural Networks and machine learning algorithms Software and Library Requirements Th

Naz Delam 46 Sep 13, 2022
Owner
Wei Mei
Wei Mei
GitHub
Deep learning (neural network) based remote photoplethysmography: how to extract pulse signal from video using deep learning tools

Deep-rPPG: Camera-based pulse estimation using deep learning tools Deep learning (neural network) based remote photoplethysmography: how to extract pu

Terbe Dániel 138 Dec 17, 2022
deep-table implements various state-of-the-art deep learning and self-supervised learning algorithms for tabular data using PyTorch.

deep-table implements various state-of-the-art deep learning and self-supervised learning algorithms for tabular data using PyTorch.

null 63 Oct 17, 2022
Time-series-deep-learning - Developing Deep learning LSTM, BiLSTM models, and NeuralProphet for multi-step time-series forecasting of stock price.

Stock Price Prediction Using Deep Learning Univariate Time Series Predicting stock price using historical data of a company using Neural networks for

Abdultawwab Safarji 7 Nov 27, 2022
Deep Learning: Architectures & Methods Project: Deep Learning for Audio Super-Resolution

Deep Learning: Architectures & Methods Project: Deep Learning for Audio Super-Resolution Figure: Example visualization of the method and baseline as a

Oliver Hahn 16 Dec 23, 2022
PyTorch implementation of the Deep SLDA method from our CVPRW-2020 paper "Lifelong Machine Learning with Deep Streaming Linear Discriminant Analysis"

Lifelong Machine Learning with Deep Streaming Linear Discriminant Analysis This is a PyTorch implementation of the Deep Streaming Linear Discriminant

Tyler Hayes 41 Dec 25, 2022
Deep Image Search is an AI-based image search engine that includes deep transfor learning features Extraction and tree-based vectorized search.

Deep Image Search - AI-Based Image Search Engine Deep Image Search is an AI-based image search engine that includes deep transfer learning features Ex

null 139 Jan 1, 2023
H2O is an Open Source, Distributed, Fast & Scalable Machine Learning Platform: Deep Learning, Gradient Boosting (GBM) & XGBoost, Random Forest, Generalized Linear Modeling (GLM with Elastic Net), K-Means, PCA, Generalized Additive Models (GAM), RuleFit, Support Vector Machine (SVM), Stacked Ensembles, Automatic Machine Learning (AutoML), etc.

H2O H2O is an in-memory platform for distributed, scalable machine learning. H2O uses familiar interfaces like R, Python, Scala, Java, JSON and the Fl

H2O.ai 6.1k Jan 5, 2023
Machine Learning From Scratch. Bare bones NumPy implementations of machine learning models and algorithms with a focus on accessibility. Aims to cover everything from linear regression to deep learning.

Machine Learning From Scratch About Python implementations of some of the fundamental Machine Learning models and algorithms from scratch. The purpose

Erik Linder-Norén 21.8k Jan 9, 2023
A resource for learning about deep learning techniques from regression to LSTM and Reinforcement Learning using financial data and the fitness functions of algorithmic trading

A tour through tensorflow with financial data I present several models ranging in complexity from simple regression to LSTM and policy networks. The s

null 195 Dec 7, 2022
PyKale is a PyTorch library for multimodal learning and transfer learning as well as deep learning and dimensionality reduction on graphs, images, texts, and videos

PyKale is a PyTorch library for multimodal learning and transfer learning as well as deep learning and dimensionality reduction on graphs, images, texts, and videos. By adopting a unified pipeline-based API design, PyKale enforces standardization and minimalism, via reusing existing resources, reducing repetitions and redundancy, and recycling learning models across areas.

PyKale 370 Dec 27, 2022