AIMC Topic: Isomerism

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Can One Hear the Shape of a Molecule (from its Coulomb Matrix Eigenvalues)?

Journal of chemical information and modeling Jul 29, 2020
Coulomb matrix eigenvalues (CMEs) are global 3D representations of molecular structure, which have been previously used to predict atomization energies, prioritize geometry searches, and interpret rotational spectra. The properties of the CME represe...
Algorithms Isomerism Molecular Conformation Unsupervised Machine Learning Molecular Structure
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Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning.

Nature communications Jul 1, 2019
Computational modeling of chemical and biological systems at atomic resolution is a crucial tool in the chemist's toolset. The use of computer simulations requires a balance between cost and accuracy: quantum-mechanical methods provide high accuracy ...
Computer Simulation Benchmarking Neural Networks, Computer Machine Learning Thermodynamics Isomerism Hydrocarbons
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GuacaMol: Benchmarking Models for de Novo Molecular Design.

Journal of chemical information and modeling Mar 19, 2019
De novo design seeks to generate molecules with required property profiles by virtual design-make-test cycles. With the emergence of deep learning and neural generative models in many application areas, models for molecular design based on neural net...
Benchmarking Isomerism Quantitative Structure-Activity Relationship Monte Carlo Method Molecular Structure Pharmaceutical Preparations Deep Learning Models, Molecular Drug Design
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A sensitive and rapid UFLC-APCI-MS/MS bioanalytical method for quantification of endogenous and exogenous Vitamin K1 isomers in human plasma: Development, validation and first application to a pharmacokinetic study.

Talanta Nov 25, 2016
Due to lack of suitable bioanalytical methods in previous literature, for simultaneous estimation of Vitamin K1 isomers, in compliance with the current regulatory expectation, we aimed to develop a sensitive and rapid method with UFLC-APCI-MS/MS (ult...
Adult Blood Chemical Analysis Male Atmospheric Pressure Isomerism Humans Chromatography, High Pressure Liquid Linear Models Vitamin K 1 Time Factors Tandem Mass Spectrometry Limit of Detection
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On-line monitoring of in-vitro oral bioaccessibility tests as front-end to liquid chromatography for determination of chlorogenic acid isomers in dietary supplements.

Talanta Jan 1, 2016
A novel fully automated in-vitro oral dissolution test assay as a front-end to liquid chromatography has been developed and validated for on-line chemical profiling and monitoring of temporal release profiles of three caffeoylquinic acid (CQA) isomer...
Isomerism Online Systems Limit of Detection Coffee Biological Availability Dietary Supplements Administration, Oral Chlorogenic Acid Chromatography, Liquid
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Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach.

Journal of chemical theory and computation Apr 23, 2015
Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry. We introduce a composite strategy that adds machine learning corrections to computationa...
Machine Learning Quantum Theory Electrons Ketones Isomerism Thermodynamics
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Modern semiempirical electronic structure methods and machine learning potentials for drug discovery: Conformers, tautomers, and protonation states.

The Journal of chemical physics Mar 28, 2023
Modern semiempirical electronic structure methods have considerable promise in drug discovery as universal "force fields" that can reliably model biological and drug-like molecules, including alternative tautomers and protonation states. Herein, we c...
Isomerism Molecular Conformation Machine Learning Drug Discovery
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Transition state search and geometry relaxation throughout chemical compound space with quantum machine learning.

The Journal of chemical physics Dec 14, 2022
We use energies and forces predicted within response operator based quantum machine learning (OQML) to perform geometry optimization and transition state search calculations with legacy optimizers but without the need for subsequent re-optimization w...
Algorithms Isomerism Machine Learning
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Explaining reaction coordinates of alanine dipeptide isomerization obtained from deep neural networks using Explainable Artificial Intelligence (XAI).

The Journal of chemical physics Apr 21, 2022
A method for obtaining appropriate reaction coordinates is required to identify transition states distinguishing the product and reactant in complex molecular systems. Recently, abundant research has been devoted to obtaining reaction coordinates usi...
Alanine Neural Networks, Computer Artificial Intelligence Isomerism Dipeptides
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A Master-Slave control system with workspaces isomerism for teleoperation of a snake robot.

Annual International Conference of the IEEE Engineering in Medicine and Biology Society. IEEE Engineering in Medicine and Biology Society. Annual International Conference Jul 1, 2017
Snake robots can be used to assist experts during surgical operations on internal organs via natural orifices. However, real-time control of such robot in Mater Slave (MS) teleoperation is a major challenge. Inverse kinematics solution of snake robot...
Robotics Isomerism Enslaved Persons Algorithms
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