Machine learning accelerates quantum mechanics predictions of molecular crystals

2021 ◽  
Author(s):  
Yanqiang Han ◽  
Imran Ali ◽  
Zhilong Wang ◽  
Junfei Cai ◽  
Sicheng Wu ◽  
...  
Keyword(s):  
Machine Learning ◽  
Quantum Mechanics ◽  
Molecular Crystals

Synergies Between Quantum Mechanics and Machine Learning in Reaction Prediction

2016 ◽  
Vol 56 (11) ◽  
pp. 2125-2128 ◽  
Author(s):  
Peter Sadowski ◽  
David Fooshee ◽  
Niranjan Subrahmanya ◽  
Pierre Baldi
Keyword(s):  
Machine Learning ◽  
Quantum Mechanics ◽  
Reaction Prediction

scholarly journals Machine Learning: A Quantum Perspective

2021 ◽  
Author(s):  
Aishwarya Jhanwar ◽  
Manisha J. Nene
Keyword(s):  
Machine Learning ◽  
Quantum Mechanics ◽  
Quantum Computing ◽  
Learning Algorithms ◽  
Machine Learning Algorithms ◽  
Quantum Computers ◽  
Learning Tasks ◽  
Current Scenario ◽  
Chip Fabrication ◽  
Classical Computing

Recently, increased availability of the data has led to advances in the field of machine learning. Despite of the growth in the domain of machine learning, the proximity to the physical limits of chip fabrication in classical computing is motivating researchers to explore the properties of quantum computing. Since quantum computers leverages the properties of quantum mechanics, it carries the ability to surpass classical computers in machine learning tasks. The study in this paper contributes in enabling researchers to understand how quantum computers can bring a paradigm shift in the field of machine learning. This paper addresses the concepts of quantum computing which influences machine learning in a quantum world. It also states the speedup observed in different machine learning algorithms when executed on quantum computers. The paper towards the end advocates the use of quantum application software and throw light on the existing challenges faced by quantum computers in the current scenario.

scholarly journals Artificial intelligence and thermodynamics help solving arson cases

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Sander Korver ◽  
Eva Schouten ◽  
Othonas A. Moultos ◽  
Peter Vergeer ◽  
Michiel M. P. Grutters ◽  
...  
Keyword(s):  
Artificial Intelligence ◽  
Machine Learning ◽  
Quantum Mechanics ◽  
Strong Indication ◽  
Initial Composition ◽  
Combine Machine ◽  
Error Bars ◽  
Main Components ◽  
Fire Scene ◽  
Important Evidence

AbstractIn arson cases, evidence such as DNA or fingerprints is often destroyed. One of the most important evidence modalities left is relating fire accelerants to a suspect. When gasoline is used as accelerant, the aim is to find a strong indication that a gasoline sample from a fire scene is related to a sample of a suspect. Gasoline samples from a fire scene are weathered, which prohibits a straightforward comparison. We combine machine learning, thermodynamic modeling, and quantum mechanics to predict the composition of unweathered gasoline samples starting from weathered ones. Our approach predicts the initial (unweathered) composition of the sixty main components in a weathered gasoline sample, with error bars of ca. 4% when weathered up to 80% w/w. This shows that machine learning is a valuable tool for predicting the initial composition of a weathered gasoline, and thereby relating samples to suspects.

scholarly journals Automation of (Macro)molecular Properties Using a Bootstrapping Swarm Artificial Neural Network Method: Databases for Machine Learning

2019 ◽  
Author(s):  
Blerta Rahmani ◽  
Hiqmet Kamberaj
Keyword(s):  
Neural Network ◽  
Machine Learning ◽  
Artificial Neural Network ◽  
Quantum Mechanics ◽  
Molecular Properties ◽  
Training Data ◽  
Neural Network Method ◽  
Network Method ◽  
Artificial Neural Network Method ◽  
Artificial Neural

AbstractIn this study, we employed a novel method for prediction of (macro)molecular properties using a swarm artificial neural network method as a machine learning approach. In this method, a (macro)molecular structure is represented by a so-called description vector, which then is the input in a so-called bootstrapping swarm artificial neural network (BSANN) for training the neural network. In this study, we aim to develop an efficient approach for performing the training of an artificial neural network using either experimental or quantum mechanics data. In particular, we aim to create different user-friendly online accessible databases of well-selected experimental (or quantum mechanics) results that can be used as proof of the concepts. Furthermore, with the optimized artificial neural network using the training data served as input for BSANN, we can predict properties and their statistical errors of new molecules using the plugins provided from that web-service. There are four databases accessible using the web-based service. That includes a database of 642 small organic molecules with known experimental hydration free energies, the database of 1475 experimental pKa values of ionizable groups in 192 proteins, the database of 2693 mutants in 14 proteins with given values of experimental values of changes in the Gibbs free energy, and a database of 7101 quantum mechanics heat of formation calculations.All the data are prepared and optimized in advance using the AMBER force field in CHARMM macromolecular computer simulation program. The BSANN is code for performing the optimization and prediction written in Python computer programming language. The descriptor vectors of the small molecules are based on the Coulomb matrix and sum over bonds properties, and for the macromolecular systems, they take into account the chemical-physical fingerprints of the region in the vicinity of each amino acid.Graphical TOC Entry

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