AIMC Topic: Quantum Theory

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Targeted Free Energy Perturbation Revisited: Accurate Free Energies from Mapped Reference Potentials.

The journal of physical chemistry letters Sep 23, 2021
We present an approach that extends the theory of targeted free energy perturbation (TFEP) to calculate free energy differences and free energy surfaces at an accurate quantum mechanical level of theory from a cheaper reference potential. The converg...
Quantum Theory Gases Models, Theoretical Thermodynamics Neural Networks, Computer
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Neural network representation of electronic structure from ab initio molecular dynamics.

Science bulletin Sep 17, 2021
Despite their rich information content, electronic structure data amassed at high volumes in ab initio molecular dynamics simulations are generally under-utilized. We introduce a transferable high-fidelity neural network representation of such data i...
Electronics Molecular Dynamics Simulation Electrons Neural Networks, Computer Quantum Theory
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Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme Reactions.

Journal of chemical theory and computation Sep 1, 2021
Despite recent advances in the development of machine learning potentials (MLPs) for biomolecular simulations, there has been limited effort on developing stable and accurate MLPs for enzymatic reactions. Here we report a protocol for performing mach...
Quantum Theory Thermodynamics Machine Learning
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Ab Initio Machine Learning in Chemical Compound Space.

Chemical reviews Aug 13, 2021
Chemical compound space (CCS), the set of all theoretically conceivable combinations of chemical elements and (meta-)stable geometries that make up matter, is colossal. The first-principles based virtual sampling of this space, for example, in search...
Quantum Theory Machine Learning Inorganic Chemicals Organic Chemicals
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Multitask machine learning models for predicting lipophilicity (logP) in the SAMPL7 challenge.

Journal of computer-aided molecular design Jul 17, 2021
Accurate prediction of lipophilicity-logP-based on molecular structures is a well-established field. Predictions of logP are often used to drive forward drug discovery projects. Driven by the SAMPL7 challenge, in this manuscript we describe the steps...
Thermodynamics Solvents Models, Chemical Solubility Quantum Theory Drug Discovery Models, Statistical Neural Networks, Computer Machine Learning
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Nuclear Quantum Effect and Its Temperature Dependence in Liquid Water from Random Phase Approximation via Artificial Neural Network.

The journal of physical chemistry letters Jul 7, 2021
We report structural and dynamical properties of liquid water described by the random phase approximation (RPA) correlation together with the exact exchange energy (EXX) within density functional theory. By utilizing thermostated ring polymer molecul...
Neural Networks, Computer Models, Molecular Quantum Theory Water Temperature Molecular Conformation
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Learning the Exciton Properties of Azo-dyes.

The journal of physical chemistry letters Jun 22, 2021
The determination of electronic excited state (ES) properties is the cornerstone of theoretical photochemistry. Yet, traditional ES methods become impractical when applied to fairly large molecules, or when used on thousands of systems. Machine lear...
Azo Compounds Coloring Agents Molecular Conformation Models, Molecular Machine Learning Quantum Theory
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Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase Systems.

Journal of chemical theory and computation Apr 5, 2021
Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations have been developed to simulate molecular systems, where an explicit description of changes in the electronic structure is necessary. However, QM/MM MD simulations are ...
Molecular Dynamics Simulation Static Electricity Quantum Theory Machine Learning
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Life as a self-referential deep learning system: A quantum-like Boltzmann machine model.

Bio Systems Feb 25, 2021
It has been empirically found that the income structure of market-economy societies obeys a Boltzmann-like income distribution. The empirical evidence has covered more than 66 countries. In this paper, we show that when a human society obeys a Boltzm...
Entropy Income Humans Models, Theoretical Deep Learning Quantum Theory
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Creating and concentrating quantum resource states in noisy environments using a quantum neural network.

Neural networks : the official journal of the International Neural Network Society Jan 12, 2021
Quantum information processing tasks require exotic quantum states as a prerequisite. They are usually prepared with many different methods tailored to the specific resource state. Here we provide a versatile unified state preparation scheme based on...
Quantum Theory Neural Networks, Computer Machine Learning
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