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An Introduction to Machine Learning in Molecular Sciences
This chapter introduces the concept of machine learning and its three main approaches: supervised learningSupervised learning, unsupervised...
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Machine-Learning for Static and Dynamic Electronic Structure Theory
Machine learning has emerged as a powerful technique for processing large and complex datasets. Recently it has been utilized for both improving the...
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Synthesize in a Smart Way: A Brief Introduction to Intelligence and Automation in Organic Synthesis
In this chapter, we will give a brief introduction to intelligence and automation in organic synthesis. The chapter includes five main sections. In...
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Machine Learning Applications in Chemical Kinetics and Thermochemistry
Kinetic modeling can predict the performance of a reaction system and aids in understanding detailed reaction chemistry. However, high-fidelity...
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Voxelized Representations of Atomic Systems for Machine Learning Applications
The behavior of a materialHomogenization or chemical system is determined by complex physical phenomena taking place over a hierarchy of length...
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Machine Learning in Molecular Sciences
Machine learning and artificial intelligence have propelled research across various molecular science disciplines thanks to the rapid progress in...
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Development of Exchange-Correlation Functionals Assisted by Machine Learning
With the recent rapid progress in the machine-learning (ML), there have emerged a new approach using the ML methods for develo** the...
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Graph Neural Networks for Molecules
Graph neural networks (GNNs)Graph Neural Network (GNN), which are capable of learning representations from graphical data, are naturally suitable for...
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Machine Learning for Protein Engineering
Directed evolutionDirected evolution of proteins has been the most effective method for protein engineeringProtein engineering. However, a new...
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Data Quality, Data Sampling and Data Fitting: A Tutorial Guide for Constructing Full-Dimensional Accurate Potential Energy Surfaces (PESs) of Molecules and Reactions
Molecular dynamicComputational chemistry properties, including spectra, collision energy transfer, kineticsKinetic energy and dynamics, are largely...
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Signal and Image Analysis for Biomedical and Life Sciences
With an emphasis on applications of computational models for solving modern challenging problems in biomedical and life sciences, this book aims to...
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Modeling of Testosterone Regulation by Pulse-Modulated Feedback
The continuous part of a hybrid (pulse-modulated) model of testosterone (Te) feedback regulation in the human male is extended with...
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Digital Image Processing and Analysis for Activated Sludge Wastewater Treatment
Activated sludge system is generally used in wastewater treatment plants for processing domestic influent. Conventionally the activated sludge...
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Identification of the Reichardt Elementary Motion Detector Model
The classical Hassenstein-Reichardt mathematical elementary motion detector (EMD) model is treated analytically. The EMD is stimulated with drifting...
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Tracking of EEG Activity Using Motion Estimation to Understand Brain Wiring
The fundamental step in brain research deals with recording electroencephalogram (EEG) signals and then investigating the recorded signals...
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Pollen Image Classification Using the Classifynder System: Algorithm Comparison and a Case Study on New Zealand Honey
We describe an investigation into how Massey University’s Pollen Classifynder can accelerate the understanding of pollen and its role in nature. The...
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Visual Analytics of Signalling Pathways Using Time Profiles
Data visualisation is usually a crucial first step in analysing and exploring large-scale complex data. The visualisation of proteomics time-course...
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Classifying Epileptic EEG Signals with Delay Permutation Entropy and Multi-scale K-Means
Most epileptic EEG classification algorithms are supervised and require large training datasets, that hinder their use in real time applications....
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Hybrid Algorithms for Multiple Change-Point Detection in Biological Sequences
Array comparative genomic hybridization (aCGH) is one of the techniques that can be used to detect copy number variations in DNA sequences in high...
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A Complete System for 3D Reconstruction of Roots for Phenotypic Analysis
Here we present a complete system for 3D reconstruction of roots grown in a transparent gel medium or washed and suspended in water. The system is...