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Title: Automated assignment of rotational spectra using artificial neural networks

Abstract

Here, a typical broadband rotational spectrum may contain several thousand observable transitions, spanning many species. While these spectra often encode troves of chemical information, identifying and assigning the individual spectra can be challenging. Traditional approaches typically involve visually identifying a pattern. A more modern approach is to apply an automated fitting routine. In this approach, combinations of 3 transitions are searched by trial and error, to fit the A, B, and C rotational constants in a Watson-type Hamiltonian. In this work, we develop an alternative approach-to utilize machine learning to train a computer to recognize the patterns inherent in rotational spectra. Broadband high-resolution rotational spectra are perhaps uniquely suited for pattern recognition, assignment, and species identification using machine learning. Repeating patterns of transition frequencies and intensities are now routinely recorded in broadband chirped-pulse Fourier transform microwave experiments in which both the number of resolution elements and the dynamic range surpass 104. At the same time, these high-resolution spectra are extremely sensitive to molecular geometry with each polar species having a unique rotational spectrum. Here we train the feed forward neural network on thousands of rotational spectra that we calculate, using the rules of quantum mechanics, from randomly generated sets ofmore » rotational constants and other Hamiltonian parameters. Reasonable physical constraints are applied to these parameter sets, yet they need not belong to existing species. A trained neural network presented with a spectrum identifies its type (e.g., linear molecule, symmetric top, or asymmetric top) and infers the corresponding Hamiltonian parameters (rotational constants, distortion, and hyperfine constants). The classification and prediction times, about 160 μs and 50 μs, respectively, seem independent of the spectral complexity or the number of molecular parameters. We describe how the network works, provide benchmarking results, and discuss future directions.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]
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  1. Argonne National Lab. (ANL), Argonne, IL (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division
OSTI Identifier:
1475065
Alternate Identifier(s):
OSTI ID: 1470596
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 149; Journal Issue: 10; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Zaleski, Daniel P., and Prozument, Kirill. Automated assignment of rotational spectra using artificial neural networks. United States: N. p., 2018. Web. doi:10.1063/1.5037715.
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Zaleski, Daniel P., & Prozument, Kirill. Automated assignment of rotational spectra using artificial neural networks. United States. https://doi.org/10.1063/1.5037715
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Zaleski, Daniel P., and Prozument, Kirill. Thu . "Automated assignment of rotational spectra using artificial neural networks". United States. https://doi.org/10.1063/1.5037715. https://www.osti.gov/servlets/purl/1475065.
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@article{osti_1475065,
title = {Automated assignment of rotational spectra using artificial neural networks},
author = {Zaleski, Daniel P. and Prozument, Kirill},
abstractNote = {Here, a typical broadband rotational spectrum may contain several thousand observable transitions, spanning many species. While these spectra often encode troves of chemical information, identifying and assigning the individual spectra can be challenging. Traditional approaches typically involve visually identifying a pattern. A more modern approach is to apply an automated fitting routine. In this approach, combinations of 3 transitions are searched by trial and error, to fit the A, B, and C rotational constants in a Watson-type Hamiltonian. In this work, we develop an alternative approach-to utilize machine learning to train a computer to recognize the patterns inherent in rotational spectra. Broadband high-resolution rotational spectra are perhaps uniquely suited for pattern recognition, assignment, and species identification using machine learning. Repeating patterns of transition frequencies and intensities are now routinely recorded in broadband chirped-pulse Fourier transform microwave experiments in which both the number of resolution elements and the dynamic range surpass 104. At the same time, these high-resolution spectra are extremely sensitive to molecular geometry with each polar species having a unique rotational spectrum. Here we train the feed forward neural network on thousands of rotational spectra that we calculate, using the rules of quantum mechanics, from randomly generated sets of rotational constants and other Hamiltonian parameters. Reasonable physical constraints are applied to these parameter sets, yet they need not belong to existing species. A trained neural network presented with a spectrum identifies its type (e.g., linear molecule, symmetric top, or asymmetric top) and infers the corresponding Hamiltonian parameters (rotational constants, distortion, and hyperfine constants). The classification and prediction times, about 160 μs and 50 μs, respectively, seem independent of the spectral complexity or the number of molecular parameters. We describe how the network works, provide benchmarking results, and discuss future directions.},
doi = {10.1063/1.5037715},
journal = {Journal of Chemical Physics},
number = 10,
volume = 149,
place = {United States},
year = {Thu Sep 13 00:00:00 EDT 2018},
month = {Thu Sep 13 00:00:00 EDT 2018}
}
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Works referenced in this record:

The Submillimeter-wave Spectrum of Propyne, CH3CCH
journal, May 2000

  • Müller, Holger S. P.; Thorwirth, Sven; Bizzocchi, Luca
  • Zeitschrift für Naturforschung A, Vol. 55, Issue 5
  • DOI: 10.1515/zna-2000-0503

Context-Dependent Pre-Trained Deep Neural Networks for Large-Vocabulary Speech Recognition
journal, January 2012

The Millimeter- and Submillimeter-Wave Spectrum of HC3N in the Ground and Vibrationally Excited States
journal, November 2000

  • Thorwirth, S.; Müller, H. S. P.; Winnewisser, G.
  • Journal of Molecular Spectroscopy, Vol. 204, Issue 1
  • DOI: 10.1006/jmsp.2000.8209

AUTOFIT, an automated fitting tool for broadband rotational spectra, and applications to 1-hexanal
journal, June 2015

  • Seifert, Nathan A.; Finneran, Ian A.; Perez, Cristobal
  • Journal of Molecular Spectroscopy, Vol. 312
  • DOI: 10.1016/j.jms.2015.02.003

The Millimeter Wave Rotational Spectra of Carbonyl Sulfide
journal, May 1980

  • Dubrulle, A.; Demaison, J.; Burie, J.
  • Zeitschrift für Naturforschung A, Vol. 35, Issue 5
  • DOI: 10.1515/zna-1980-0501

The rotational spectrum of acrylonitrile up to 1.67THz
journal, November 2009

  • Kisiel, Zbigniew; Pszczółkowski, Lech; Drouin, Brian J.
  • Journal of Molecular Spectroscopy, Vol. 258, Issue 1-2
  • DOI: 10.1016/j.jms.2009.08.011

Broadband Rotational Spectroscopy for Molecular Structure and Dynamics Studies
journal, January 2013

Deep learning
journal, May 2015

  • LeCun, Yann; Bengio, Yoshua; Hinton, Geoffrey
  • Nature, Vol. 521, Issue 7553
  • DOI: 10.1038/nature14539

The Lamb-dip spectrum of methylcyanide: Precise rotational transition frequencies and improved ground-state rotational parameters
journal, December 2006

Corannulene and its complex with water: a tiny cup of water
journal, January 2017

  • Pérez, Cristóbal; Steber, Amanda L.; Rijs, Anouk M.
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 22
  • DOI: 10.1039/c7cp01506b

Room temperature chirped-pulse Fourier transform microwave spectroscopy of anisole
journal, December 2011

  • Reinhold, B.; Finneran, I. A.; Shipman, S. T.
  • Journal of Molecular Spectroscopy, Vol. 270, Issue 2
  • DOI: 10.1016/j.jms.2011.10.002

Halogen bonding properties of 4-iodopyrazole and 4-bromopyrazole explored by rotational spectroscopy and ab initio calculations
journal, December 2017

  • Cooper, Graham. A.; Medcraft, Chris; Littlefair, Josh D.
  • The Journal of Chemical Physics, Vol. 147, Issue 21
  • DOI: 10.1063/1.5002662

Molecular polymorphism: microwave spectra, equilibrium structures, and an astronomical investigation of the HNCS isomeric family
journal, January 2016

  • McGuire, Brett A.; Martin-Drumel, Marie-Aline; Thorwirth, Sven
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 32
  • DOI: 10.1039/c6cp03871a

Application of genetic algorithms in automated assignments of high-resolution spectra
journal, July 2006

  • Leo Meerts, W.; Schmitt, Michael
  • International Reviews in Physical Chemistry, Vol. 25, Issue 3
  • DOI: 10.1080/01442350600785490

Mastering the game of Go with deep neural networks and tree search
journal, January 2016

  • Silver, David; Huang, Aja; Maddison, Chris J.
  • Nature, Vol. 529, Issue 7587
  • DOI: 10.1038/nature16961

Highly Unsaturated Platinum and Palladium Carbenes PtC 3 and PdC 3 Isolated and Characterized in the Gas Phase
journal, February 2016

  • Bittner, Dror M.; Zaleski, Daniel P.; Tew, David P.
  • Angewandte Chemie International Edition, Vol. 55, Issue 11
  • DOI: 10.1002/anie.201511646

Pattern recognition of the 1H NMR spectra of sugar alditols using a neural network
journal, August 1989

Numerical pattern recognition analysis of acetylene dispersed fluorescence spectra
journal, May 1998

  • O’Brien, Jonathan P.; Jacobson, Matthew P.; Sokol, Jennifer J.
  • The Journal of Chemical Physics, Vol. 108, Issue 17
  • DOI: 10.1063/1.476127

VMS-ROT: A New Module of the Virtual Multifrequency Spectrometer for Simulation, Interpretation, and Fitting of Rotational Spectra
journal, August 2017

  • Licari, Daniele; Tasinato, Nicola; Spada, Lorenzo
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 9
  • DOI: 10.1021/acs.jctc.7b00533

Infrared Stark and Zeeman spectroscopy of OH–CO: The entrance channel complex along the OH + CO → trans-HOCO reaction pathway
journal, September 2016

  • Brice, Joseph T.; Liang, Tao; Raston, Paul L.
  • The Journal of Chemical Physics, Vol. 145, Issue 12
  • DOI: 10.1063/1.4963226

Neural nets for mass and vibrational spectra
journal, March 1993

Dissociation Pathways of 2,3-Dihydrofuran Measured by Chirped-Pulse Fourier Transform Microwave Spectroscopy
journal, April 2010

  • Karunatilaka, Chandana; Shirar, Amanda J.; Storck, Giana L.
  • The Journal of Physical Chemistry Letters, Vol. 1, Issue 10
  • DOI: 10.1021/jz100426c

The Conformational Map of Volatile Anesthetics: Enflurane Revisited
journal, June 2016

  • Pérez, Cristóbal; Caballero-Mancebo, Elena; Lesarri, Alberto
  • Chemistry - A European Journal, Vol. 22, Issue 28
  • DOI: 10.1002/chem.201601201

Neural network-based face detection
journal, January 1998

  • Rowley, H. A.; Baluja, S.; Kanade, T.
  • IEEE Transactions on Pattern Analysis and Machine Intelligence, Vol. 20, Issue 1
  • DOI: 10.1109/34.655647

Detection of the aromatic molecule benzonitrile ( c -C 6 H 5 CN) in the interstellar medium
journal, January 2018

  • McGuire, Brett A.; Burkhardt, Andrew M.; Kalenskii, Sergei
  • Science, Vol. 359, Issue 6372
  • DOI: 10.1126/science.aao4890

Gauss and the history of the fast fourier transform
journal, October 1984

Determination of nuclear spin–rotation coupling constants in CF3I by chirped-pulse Fourier-transform microwave spectroscopy
journal, September 2010

  • Stephens, Susanna L.; Walker, Nicholas R.
  • Journal of Molecular Spectroscopy, Vol. 263, Issue 1
  • DOI: 10.1016/j.jms.2010.06.007

Rotational Spectra of Selected Isotopic Species of Vinyl Cyanide: Molecular Structure and Quadrupole Hyperfine Structure
journal, February 1997

  • Colmont, J. M.; Wlodarczak, G.; Priem, D.
  • Journal of Molecular Spectroscopy, Vol. 181, Issue 2
  • DOI: 10.1006/jmsp.1996.7174

Waveguide CP-FTMW and millimeter wave spectra of s-cis- and s-trans-acrylic acid
journal, October 2015

3D Convolutional Neural Networks for Human Action Recognition
journal, January 2013

  • Ji, Shuiwang; Xu, Wei; Yang, Ming
  • IEEE Transactions on Pattern Analysis and Machine Intelligence, Vol. 35, Issue 1
  • DOI: 10.1109/tpami.2012.59

Microwave spectra of propyne and its [13C] isotopic species
journal, July 1978

High resolution quantum cascade laser spectroscopy of the simplest Criegee intermediate, CH 2 OO, between 1273 cm −1 and 1290 cm −1
journal, June 2017

  • Chang, Yuan-Pin; Merer, Anthony J.; Chang, Hsun-Hui
  • The Journal of Chemical Physics, Vol. 146, Issue 24
  • DOI: 10.1063/1.4986536

Microwave Spectroscopy in Chemistry
journal, October 1968

Twitter mood predicts the stock market
journal, March 2011

Broadband multi-resonant strong field coherence breaking as a tool for single isomer microwave spectroscopy
journal, September 2016

  • Hernandez-Castillo, A. O.; Abeysekera, Chamara; Hays, Brian M.
  • The Journal of Chemical Physics, Vol. 145, Issue 11
  • DOI: 10.1063/1.4962505

Broadband Fourier transform rotational spectroscopy for structure determination: The water heptamer
journal, May 2013

The pure rotational spectrum of glycolaldehyde isotopologues observed in natural abundance
journal, February 2013

  • Brandon Carroll, P.; McGuire, Brett A.; Zaleski, Daniel P.
  • Journal of Molecular Spectroscopy, Vol. 284-285
  • DOI: 10.1016/j.jms.2013.01.002

Geometry of an Isolated Dimer of Imidazole Characterised by Rotational Spectroscopy and Ab Initio Calculations
journal, February 2016

  • Mullaney, John C.; Zaleski, Daniel P.; Tew, David P.
  • ChemPhysChem, Vol. 17, Issue 8
  • DOI: 10.1002/cphc.201501179

Rotational spectra of the 13C and 15N isotopic species of cyanoacetylene
journal, June 1977

Solving the quantum many-body problem with artificial neural networks
journal, February 2017

Measuring Picosecond Isomerization Kinetics via Broadband Microwave Spectroscopy
journal, May 2008

Automatic assignment and fitting of spectra with pgopher
journal, January 2017

  • Western, Colin M.; Billinghurst, Brant E.
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 16
  • DOI: 10.1039/c7cp00266a

An Algorithm for the Machine Calculation of Complex Fourier Series
journal, April 1965

  • Cooley, James W.; Tukey, John W.
  • Mathematics of Computation, Vol. 19, Issue 90
  • DOI: 10.2307/2003354

Structures of Cage, Prism, and Book Isomers of Water Hexamer from Broadband Rotational Spectroscopy
journal, May 2012

Learning thermodynamics with Boltzmann machines
journal, October 2016

Use of a neural network to control an adaptive optics system for an astronomical telescope
journal, May 1991

  • Sandler, D. G.; Barrett, T. K.; Palmer, D. A.
  • Nature, Vol. 351, Issue 6324
  • DOI: 10.1038/351300a0

Microwave Spectrum of Chloroacetylene in Ground and Excited Vibrational States
journal, January 1978

  • Jones, Harold; Takami, Michio; Sheridan, John
  • Zeitschrift für Naturforschung A, Vol. 33, Issue 2
  • DOI: 10.1515/zna-1978-0209

Intramolecular London Dispersion Interaction Effects on Gas-Phase and Solid-State Structures of Diamondoid Dimers
journal, November 2017

  • Fokin, Andrey A.; Zhuk, Tatyana S.; Blomeyer, Sebastian
  • Journal of the American Chemical Society, Vol. 139, Issue 46
  • DOI: 10.1021/jacs.7b07884

Time-Resolved Kinetic Chirped-Pulse Rotational Spectroscopy in a Room-Temperature Flow Reactor
journal, December 2017

  • Zaleski, Daniel P.; Harding, Lawrence B.; Klippenstein, Stephen J.
  • The Journal of Physical Chemistry Letters, Vol. 8, Issue 24
  • DOI: 10.1021/acs.jpclett.7b02864

Human-level control through deep reinforcement learning
journal, February 2015

  • Mnih, Volodymyr; Kavukcuoglu, Koray; Silver, David
  • Nature, Vol. 518, Issue 7540
  • DOI: 10.1038/nature14236

Hydrogen Bond Cooperativity and the Three-Dimensional Structures of Water Nonamers and Decamers
journal, October 2014

  • Pérez, Cristóbal; Zaleski, Daniel P.; Seifert, Nathan A.
  • Angewandte Chemie International Edition, Vol. 53, Issue 52
  • DOI: 10.1002/anie.201407447

Transferring Deep Convolutional Neural Networks for the Scene Classification of High-Resolution Remote Sensing Imagery
journal, November 2015

  • Hu, Fan; Xia, Gui-Song; Hu, Jingwen
  • Remote Sensing, Vol. 7, Issue 11
  • DOI: 10.3390/rs71114680

Distortions of ethyne when complexed with a cuprous or argentous halide: the rotational spectrum of C 2 H 2 ⋯CuF
journal, January 2015

  • Zaleski, Daniel P.; Stephens, Susanna L.; Tew, David P.
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 29
  • DOI: 10.1039/c5cp02248g

Discovering phase transitions with unsupervised learning
journal, November 2016

Interpretation of infrared spectra by artificial neural networks
journal, August 1992

Fast automated analysis of strong gravitational lenses with convolutional neural networks
journal, August 2017

  • Hezaveh, Yashar D.; Levasseur, Laurence Perreault; Marshall, Philip J.
  • Nature, Vol. 548, Issue 7669
  • DOI: 10.1038/nature23463

Detection of Two Highly Stable Silicon Nitrides: HSiNSi and H 3 SiNSi
journal, October 2013

  • Crabtree, Kyle N.; Martinez, Oscar; McCarthy, Michael C.
  • The Journal of Physical Chemistry A, Vol. 117, Issue 44
  • DOI: 10.1021/jp4068119

Pseudo-equilibrium geometry of HNO determined by an E-Band CP-FTmmW spectrometer
journal, July 2017

Probing the CH⋅⋅⋅π Weak Hydrogen Bond in Anesthetic Binding: The Sevoflurane-Benzene Cluster
journal, February 2014

  • Seifert, Nathan A.; Zaleski, Daniel P.; Pérez, Cristóbal
  • Angewandte Chemie International Edition, Vol. 53, Issue 12
  • DOI: 10.1002/anie.201309848

Segmented chirped-pulse Fourier transform submillimeter spectroscopy for broadband gas analysis
journal, January 2013

  • Neill, Justin L.; Harris, Brent J.; Steber, Amanda L.
  • Optics Express, Vol. 21, Issue 17
  • DOI: 10.1364/oe.21.019743

Pure Rotational Spectrum of HCN in the Terahertz Region: Use of a New Planar Schottky Diode Multiplier
journal, July 2000

  • Maiwald, F.; Lewen, F.; Ahrens, V.
  • Journal of Molecular Spectroscopy, Vol. 202, Issue 1
  • DOI: 10.1006/jmsp.2000.8118

The broadband rotational spectrum of fully deuterated acetaldehyde (CD3CDO) in a CW supersonic expansion
journal, December 2017

  • Zaleski, Daniel P.; Duan, Chuanxi; Carvajal, Miguel
  • Journal of Molecular Spectroscopy, Vol. 342
  • DOI: 10.1016/j.jms.2017.01.010

Automated microwave double resonance spectroscopy: A tool to identify and characterize chemical compounds
journal, March 2016

  • Martin-Drumel, Marie-Aline; McCarthy, Michael C.; Patterson, David
  • The Journal of Chemical Physics, Vol. 144, Issue 12
  • DOI: 10.1063/1.4944089

The SOLEIL view on sulfur rich oxides: The S2O bending mode <mml:math altimg="si61.gif" overflow="scroll" xmlns:xocs="http://www.elsevier.com/xml/xocs/dtd" xmlns:xs="http://www.w3.org/2001/XMLSchema" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://www.elsevier.com/xml/ja/dtd" xmlns:ja="http://www.elsevier.com/xml/ja/dtd" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:tb="http://www.elsevier.com/xml/common/table/dtd" xmlns:sb="http://www.elsevier.com/xml/common/struct-bib/dtd" xmlns:ce="http://www.elsevier.com/xml/common/dtd" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:cals="http://www.elsevier.com/xml/common/cals/dtd" xmlns:sa="http://www.elsevier.com/xml/common/struct-aff/dtd"><mml:mrow><mml:msub><mml:mrow><mml:mi>ν</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math> at 380cm−1 and its analysis using an Automated Spectral Assignment Procedure (ASAP)
journal, September 2015

  • Martin-Drumel, M. A.; Endres, C. P.; Zingsheim, O.
  • Journal of Molecular Spectroscopy, Vol. 315
  • DOI: 10.1016/j.jms.2015.02.014

Flexibility unleashed in acyclic monoterpenes: conformational space of citronellal revealed by broadband rotational spectroscopy
journal, January 2016

  • Domingos, Sérgio R.; Pérez, Cristóbal; Medcraft, Chris
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 25
  • DOI: 10.1039/c6cp02876d

A global study of the conformers of 1,2-propanediol and new vibrationally excited states
journal, July 2017

  • Arenas, Benjamin E.; Gruet, Sébastien; Steber, Amanda L.
  • Journal of Molecular Spectroscopy, Vol. 337
  • DOI: 10.1016/j.jms.2017.02.017

Capturing the Elusive Water Trimer from the Stepwise Growth of Water on the Surface of the Polycyclic Aromatic Hydrocarbon Acenaphthene
journal, November 2017

  • Steber, Amanda L.; Pérez, Cristóbal; Temelso, Berhane
  • The Journal of Physical Chemistry Letters, Vol. 8, Issue 23
  • DOI: 10.1021/acs.jpclett.7b02695

Structure Determination, Conformational Flexibility, Internal Dynamics, and Chiral Analysis of Pulegone and Its Complex with Water
journal, December 2017

  • Krin, Anna; Pérez, Cristóbal; Pinacho, Pablo
  • Chemistry - A European Journal, Vol. 24, Issue 3
  • DOI: 10.1002/chem.201704644

Perspective: The first ten years of broadband chirped pulse Fourier transform microwave spectroscopy
journal, May 2016

  • Park, G. Barratt; Field, Robert W.
  • The Journal of Chemical Physics, Vol. 144, Issue 20
  • DOI: 10.1063/1.4952762

Neural-network analysis of the vibrational spectra of N -acetyl L -alanyl N ′ -methyl amide conformational states
journal, July 2001

Continuous probing of cold complex molecules with infrared frequency comb spectroscopy
journal, May 2016

  • Spaun, Ben; Changala, P. Bryan; Patterson, David
  • Nature, Vol. 533, Issue 7604
  • DOI: 10.1038/nature17440

Rotational spectra of isotopic species of methyl cyanide, CH 3 CN, in their ground vibrational states up to terahertz frequencies
journal, August 2009

Quantum-chemical insights from deep tensor neural networks
journal, January 2017

  • Schütt, Kristof T.; Arbabzadah, Farhad; Chmiela, Stefan
  • Nature Communications, Vol. 8, Issue 1
  • DOI: 10.1038/ncomms13890

Grad-CAM: Visual Explanations from Deep Networks via Gradient-Based Localization
conference, October 2017

  • Selvaraju, Ramprasaath R.; Cogswell, Michael; Das, Abhishek
  • 2017 IEEE International Conference on Computer Vision (ICCV)
  • DOI: 10.1109/ICCV.2017.74

Vehicle Detection in Satellite Images by Hybrid Deep Convolutional Neural Networks
journal, October 2014

Machine learning approaches for large scale classification of produce
journal, March 2018

Machine learning molecular dynamics for the simulation of infrared spectra
journal, January 2017

  • Gastegger, Michael; Behler, Jörg; Marquetand, Philipp
  • Chemical Science, Vol. 8, Issue 10
  • DOI: 10.1039/c7sc02267k

A perspective on chemistry in transient plasma from broadband rotational spectroscopy
journal, January 2014

  • Zaleski, Daniel P.; Stephens, Susanna L.; Walker, Nicholas R.
  • Phys. Chem. Chem. Phys., Vol. 16, Issue 46
  • DOI: 10.1039/c4cp04108a

Deep Neural Networks for Acoustic Modeling in Speech Recognition: The Shared Views of Four Research Groups
journal, November 2012

Cooperative hydrogen bonds form a pseudocycle stabilizing an isolated complex of isocyanic acid with urea
journal, January 2017

  • Mullaney, John C.; Medcraft, Chris; Tew, David P.
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 36
  • DOI: 10.1039/c7cp04315e

The rotational spectrum of epifluorohydrin measured by chirped-pulse Fourier transform microwave spectroscopy
journal, August 2006

  • Brown, Gordon G.; Dian, Brian C.; Douglass, Kevin O.
  • Journal of Molecular Spectroscopy, Vol. 238, Issue 2
  • DOI: 10.1016/j.jms.2006.05.003

A broadband Fourier transform microwave spectrometer based on chirped pulse excitation
journal, May 2008

  • Brown, Gordon G.; Dian, Brian C.; Douglass, Kevin O.
  • Review of Scientific Instruments, Vol. 79, Issue 5
  • DOI: 10.1063/1.2919120

A study of the conformational isomerism of 1-iodobutane by high resolution rotational spectroscopy
journal, May 2017

  • Arsenault, Eric A.; Obenchain, Daniel A.; Blake, Thomas A.
  • Journal of Molecular Spectroscopy, Vol. 335
  • DOI: 10.1016/j.jms.2017.03.014

Fast machine-learning online optimization of ultra-cold-atom experiments
journal, May 2016

  • Wigley, P. B.; Everitt, P. J.; van den Hengel, A.
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep25890

Microwave Spectra of Molecules of Astrophysical Interest VI. Carbonyl Sulfide and Hydrogen Cyanide
journal, January 1974

  • Maki, Arthur G.
  • Journal of Physical and Chemical Reference Data, Vol. 3, Issue 1
  • DOI: 10.1063/1.3253139

A Ka-band chirped-pulse Fourier transform microwave spectrometer
journal, October 2012

  • Zaleski, Daniel P.; Neill, Justin L.; Muckle, Matt T.
  • Journal of Molecular Spectroscopy, Vol. 280
  • DOI: 10.1016/j.jms.2012.07.014

Probing the CH⋅⋅⋅π Weak Hydrogen Bond in Anesthetic Binding: The Sevoflurane-Benzene Cluster
journal, February 2014

  • Seifert, Nathan A.; Zaleski, Daniel P.; Pérez, Cristóbal
  • Angewandte Chemie, Vol. 126, Issue 12
  • DOI: 10.1002/ange.201309848

Gauss and the history of the fast Fourier transform
journal, January 1985

  • Heideman, Michael T.; Johnson, Don H.; Burrus, C. Sidney
  • Archive for History of Exact Sciences, Vol. 34, Issue 3
  • DOI: 10.1007/bf00348431

Grad-CAM: Visual Explanations from Deep Networks via Gradient-Based Localization
journal, October 2019

  • Selvaraju, Ramprasaath R.; Cogswell, Michael; Das, Abhishek
  • International Journal of Computer Vision, Vol. 128, Issue 2
  • DOI: 10.1007/s11263-019-01228-7

Capturing the Elusive Water Trimer from the Stepwise Growth of Water on the Surface of the Polycyclic Aromatic Hydrocarbon Acenaphthene
text, January 2017

  • Steber, Amanda L.; Pérez, Cristóbal; Temelso, Berhane
  • Deutsches Elektronen-Synchrotron, DESY, Hamburg
  • DOI: 10.3204/pubdb-2018-00456

A global study of the conformers of 1,2-propanediol and new vibrationally excited states
text, January 2017

  • Arenas, Benjamin; Gruet, Sebastian; Steber, Amanda
  • Deutsches Elektronen-Synchrotron, DESY, Hamburg
  • DOI: 10.3204/pubdb-2018-01191

Hydrogen Bond Cooperativity and the Three-Dimensional Structures of Water Nonamers and Decamers
journal, October 2014

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  • Angewandte Chemie, Vol. 126, Issue 52
  • DOI: 10.1002/ange.201407447

Neural network-based face detection
conference, January 1996

  • Rowley, H. A.; Baluja, S.; Kanade, T.
  • Proceedings of IEEE Conference on Computer Vision and Pattern Recognition, Proceedings CVPR IEEE Computer Society Conference on Computer Vision and Pattern Recognition
  • DOI: 10.1109/cvpr.1996.517075

HIGHLY UNSATURATED PLATINUM AND PALLADIUM CARBENES PtC3 AND PdC3 ISOLATED AND CHARACTERIZED IN THE GAS PHASE
conference, June 2016

  • Walker, Nick; Legon, Anthony; Tew, David
  • Proceedings of the 71st International Symposium on Molecular Spectroscopy
  • DOI: 10.15278/isms.2016.ri01

Geometry of an Isolated Dimer of Imidazole Characterised by Rotational Spectroscopy and ab Initio Calculations
conference, June 2016

  • Mullaney, John; Legon, Anthony; Walker, Nick
  • Proceedings of the 71st International Symposium on Molecular Spectroscopy
  • DOI: 10.15278/isms.2016.wc08

Vms-Rot: a new Module of the Virtual Multifrequency Spectrometer for Simulation, Interpretation, and Fitting of Rotational Spectra
conference, June 2018

  • Puzzarini, Cristina; Barone, Vincenzo; Spada, Lorenzo
  • Proceedings of the 73rd International Symposium on Molecular Spectroscopy
  • DOI: 10.15278/isms.2018.wb05

Corannulene and its complex with water: a tiny cup of water
text, January 2017

  • Pérez, Cristóbal; Steber, Amanda L.; Rijs, Anouk M.
  • Deutsches Elektronen-Synchrotron, DESY, Hamburg
  • DOI: 10.3204/pubdb-2018-00326

Automated Microwave Double Resonance Spectroscopy: a tool to Identify and Characterize Chemical Compounds
conference, June 2017

  • Martin-Drumel, Marie-Aline; Crabtree, Kyle; McGuire, Brett
  • Proceedings of the 72nd International Symposium on Molecular Spectroscopy
  • DOI: 10.15278/isms.2017.ra03

Energy landscapes for machine learning
text, January 2017

  • Ballard, Aj; Das, R.; Martiniani, Stefano
  • Apollo - University of Cambridge Repository
  • DOI: 10.17863/cam.10249

Deep Learning
text, January 2018

Automated Microwave Double Resonance Spectroscopy: a tool to Identify and Characterize Chemical Compounds
conference, June 2016

  • Martin-Drumel, Marie-Aline; Crabtree, Kyle; McGuire, Brett
  • Proceedings of the 71st International Symposium on Molecular Spectroscopy
  • DOI: 10.15278/isms.2016.wk02

Structure Determination, Conformational Flexibility, Internal Dynamics, and Chiral Analysis of Pulegone and Its Complex with Water
text, January 2018

  • Krin, Anna; Pérez, Cristóbal; Pinacho, Pablo
  • Deutsches Elektronen-Synchrotron, DESY, Hamburg
  • DOI: 10.3204/pubdb-2019-00342

Twitter mood predicts the stock market
text, January 2010

Continuous probe of cold complex molecules with infrared frequency comb spectroscopy
text, January 2016

Quantum-Chemical Insights from Deep Tensor Neural Networks
text, January 2016

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    Automatic and semi-automatic assignment and fitting of spectra with PGOPHER
    journal, January 2019

    • Western, Colin M.; Billinghurst, Brant E.
    • Physical Chemistry Chemical Physics, Vol. 21, Issue 26
    • DOI: 10.1039/c8cp06493h

    Automated, context-free assignment of asymmetric rotor microwave spectra
    journal, May 2019

    • Yeh, Lia; Satterthwaite, Lincoln; Patterson, David
    • The Journal of Chemical Physics, Vol. 150, Issue 20
    • DOI: 10.1063/1.5085794

    Automated, Context-Free Assignment of Asymmetric Rotor Microwave Spectra
    conference, June 2019

    • Yeh, Lia; Patterson, David; Satterthwaite, Lincoln
    • Proceedings of the 74th International Symposium on Molecular Spectroscopy
    • DOI: 10.15278/isms.2019.tl06
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