Machine learning strategy for accelerated design of polymer dielectrics
Abstract
The ability to efficiently design new and advanced dielectric polymers is hampered by the lack of sufficient, reliable data on wide polymer chemical spaces, and the difficulty of generating such data given time and computational/experimental constraints. Here, we address the issue of accelerating polymer dielectrics design by extracting learning models from data generated by accurate state-of-the-art first principles computations for polymers occupying an important part of the chemical subspace. The polymers are ‘fingerprinted’ as simple, easily attainable numerical representations, which are mapped to the properties of interest using a machine learning algorithm to develop an on-demand property prediction model. Further, a genetic algorithm is utilised to optimise polymer constituent blocks in an evolutionary manner, thus directly leading to the design of polymers with given target properties. Furthermore, while this philosophy of learning to make instant predictions and design is demonstrated here for the example of polymer dielectrics, it is equally applicable to other classes of materials as well.
- Authors:
-
- Univ. of Connecticut, Storrs, CT (United States)
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Publication Date:
- Research Org.:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1248893
- Report Number(s):
- LA-UR-15-26906
Journal ID: ISSN 2045-2322; srep20952
- Grant/Contract Number:
- AC52-06NA25396
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Scientific Reports
- Additional Journal Information:
- Journal Volume: 6; Journal ID: ISSN 2045-2322
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; computational methods; electronic devices
Citation Formats
Mannodi-Kanakkithodi, Arun, Pilania, Ghanshyam, Huan, Tran Doan, Lookman, Turab, and Ramprasad, Rampi. Machine learning strategy for accelerated design of polymer dielectrics. United States: N. p., 2016.
Web. doi:10.1038/srep20952.
Mannodi-Kanakkithodi, Arun, Pilania, Ghanshyam, Huan, Tran Doan, Lookman, Turab, & Ramprasad, Rampi. Machine learning strategy for accelerated design of polymer dielectrics. United States. https://doi.org/10.1038/srep20952
Mannodi-Kanakkithodi, Arun, Pilania, Ghanshyam, Huan, Tran Doan, Lookman, Turab, and Ramprasad, Rampi. Mon .
"Machine learning strategy for accelerated design of polymer dielectrics". United States. https://doi.org/10.1038/srep20952. https://www.osti.gov/servlets/purl/1248893.
@article{osti_1248893,
title = {Machine learning strategy for accelerated design of polymer dielectrics},
author = {Mannodi-Kanakkithodi, Arun and Pilania, Ghanshyam and Huan, Tran Doan and Lookman, Turab and Ramprasad, Rampi},
abstractNote = {The ability to efficiently design new and advanced dielectric polymers is hampered by the lack of sufficient, reliable data on wide polymer chemical spaces, and the difficulty of generating such data given time and computational/experimental constraints. Here, we address the issue of accelerating polymer dielectrics design by extracting learning models from data generated by accurate state-of-the-art first principles computations for polymers occupying an important part of the chemical subspace. The polymers are ‘fingerprinted’ as simple, easily attainable numerical representations, which are mapped to the properties of interest using a machine learning algorithm to develop an on-demand property prediction model. Further, a genetic algorithm is utilised to optimise polymer constituent blocks in an evolutionary manner, thus directly leading to the design of polymers with given target properties. Furthermore, while this philosophy of learning to make instant predictions and design is demonstrated here for the example of polymer dielectrics, it is equally applicable to other classes of materials as well.},
doi = {10.1038/srep20952},
journal = {Scientific Reports},
number = ,
volume = 6,
place = {United States},
year = {Mon Feb 15 00:00:00 EST 2016},
month = {Mon Feb 15 00:00:00 EST 2016}
}
Web of Science
Works referenced in this record:
Crystal structure representations for machine learning models of formation energies
text, January 2015
- Felix, Faber,; Alexander, Lindmaa,; Anatole, von Lilienfeld, O.
- Wiley
Computational high-throughput screening of electrocatalytic materials for hydrogen evolution
journal, October 2006
- Greeley, Jeff; Jaramillo, Thomas F.; Bonde, Jacob
- Nature Materials, Vol. 5, Issue 11, p. 909-913
A high-mobility electron-transporting polymer for printed transistors
journal, January 2009
- Yan, He; Chen, Zhihua; Zheng, Yan
- Nature, Vol. 457, Issue 7230, p. 679-686
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Hybrid functionals based on a screened Coulomb potential
journal, May 2003
- Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
- The Journal of Chemical Physics, Vol. 118, Issue 18
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
journal, November 2005
- Heyd, Jochen; Peralta, Juan E.; Scuseria, Gustavo E.
- The Journal of Chemical Physics, Vol. 123, Issue 17
Probabilistic machine learning and artificial intelligence
journal, May 2015
- Ghahramani, Zoubin
- Nature, Vol. 521, Issue 7553
Understanding kernel ridge regression: Common behaviors from simple functions to density functionals
journal, May 2015
- Vu, Kevin; Snyder, John C.; Li, Li
- International Journal of Quantum Chemistry, Vol. 115, Issue 16
Crystal structure prediction using the Minima Hopping method
text, January 2010
- Amsler, Maximilian; Goedecker, Stefan
- arXiv
Adaptive machine learning framework to accelerate ab initio molecular dynamics
journal, December 2014
- Botu, Venkatesh; Ramprasad, Rampi
- International Journal of Quantum Chemistry, Vol. 115, Issue 16
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Big Data of Materials Science - Critical Role of the Descriptor
text, January 2014
- Ghiringhelli, Luca M.; Vybiral, Jan; Levchenko, Sergey V.
- arXiv
Chemical accuracy for the van der Waals density functional
preprint, January 2009
- Klimes, J.; Bowler, D. R.; Michaelides, A.
- arXiv
Searching for Alloy Configurations with Target Physical Properties: Impurity Design via a Genetic Algorithm Inverse Band Structure Approach
journal, July 2006
- Dudiy, S. V.; Zunger, Alex
- Physical Review Letters, Vol. 97, Issue 4
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
journal, January 2012
- Rupp, Matthias; Tkatchenko, Alexandre; Müller, Klaus-Robert
- Physical Review Letters, Vol. 108, Issue 5
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020
- Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna
- Scientific Reports, Vol. 10, Issue 1
Phonons and Lattice Dielectric Properties of Zirconia
text, January 2001
- Zhao, Xinyuan; Vanderbilt, David
- arXiv
Big Data of Materials Science: Critical Role of the Descriptor
journal, March 2015
- Ghiringhelli, Luca M.; Vybiral, Jan; Levchenko, Sergey V.
- Physical Review Letters, Vol. 114, Issue 10
Rational design and synthesis of polythioureas as capacitor dielectrics
journal, January 2015
- Ma, Rui; Sharma, Vinit; Baldwin, Aaron F.
- Journal of Materials Chemistry A, Vol. 3, Issue 28
New Group IV Chemical Motifs for Improved Dielectric Permittivity of Polyethylene
journal, April 2013
- Pilania, G.; Wang, C. C.; Wu, K.
- Journal of Chemical Information and Modeling, Vol. 53, Issue 4
Machine Learning Energies of 2 Million Elpasolite Crystals
journal, September 2016
- Faber, Felix A.; Lindmaa, Alexander; von Lilienfeld, O. Anatole
- Physical Review Letters, Vol. 117, Issue 13
Accelerated materials property predictions and design using motif-based fingerprints
text, January 2015
- Huan, Tran Doan; Mannodi-Kanakkithodi, Arun; Ramprasad, Rampi
- arXiv
Rational Design of Organotin Polyesters
journal, April 2015
- Baldwin, Aaron F.; Huan, Tran Doan; Ma, Rui
- Macromolecules, Vol. 48, Issue 8
Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory
journal, June 2010
- Hautier, Geoffroy; Fischer, Christopher C.; Jain, Anubhav
- Chemistry of Materials, Vol. 22, Issue 12
Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems
journal, June 2004
- Goedecker, Stefan
- The Journal of Chemical Physics, Vol. 120, Issue 21
Poly(dimethyltin glutarate) as a Prospective Material for High Dielectric Applications
journal, November 2014
- Baldwin, Aaron F.; Ma, Rui; Mannodi-Kanakkithodi, Arun
- Advanced Materials, Vol. 27, Issue 2
Polarization-Based Calculation of the Dielectric Tensor of Polar Crystals
journal, November 1997
- Bernardini, Fabio; Fiorentini, Vincenzo; Vanderbilt, David
- Physical Review Letters, Vol. 79, Issue 20
Accelerated materials property predictions and design using motif-based fingerprints
journal, July 2015
- Huan, Tran Doan; Mannodi-Kanakkithodi, Arun; Ramprasad, Rampi
- Physical Review B, Vol. 92, Issue 1
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
text, January 2011
- Rupp, Matthias; Tkatchenko, Alexandre; Müller, Klaus-Robert
- arXiv
Chemical accuracy for the van der Waals density functional
journal, December 2009
- Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos
- Journal of Physics: Condensed Matter, Vol. 22, Issue 2
How to represent crystal structures for machine learning: Towards fast prediction of electronic properties
journal, May 2014
- Schütt, K. T.; Glawe, H.; Brockherde, F.
- Physical Review B, Vol. 89, Issue 20
Phonons and lattice dielectric properties of zirconia
journal, January 2002
- Zhao, Xinyuan; Vanderbilt, David
- Physical Review B, Vol. 65, Issue 7
A polymer high-k dielectric insulator for organic field-effect transistors
journal, September 2005
- Müller, Klaus; Paloumpa, Ioanna; Henkel, Karsten
- Journal of Applied Physics, Vol. 98, Issue 5
Rational design of all organic polymer dielectrics
journal, September 2014
- Sharma, Vinit; Wang, Chenchen; Lorenzini, Robert G.
- Nature Communications, Vol. 5, Issue 1
Conducting Boron Sheets Formed by the Reconstruction of the -Boron (111) Surface
journal, September 2013
- Amsler, Maximilian; Botti, Silvana; Marques, Miguel A. L.
- Physical Review Letters, Vol. 111, Issue 13
Machine Learning in Materials Science
book, January 2016
- Mueller, Tim; Kusne, Aaron Gilad; Ramprasad, Rampi
- Reviews in Computational Chemistry, Vol. 29
Compounds based on Group 14 elements: building blocks for advanced insulator dielectrics design
journal, October 2014
- Mannodi-Kanakkithodi, A.; Wang, C. C.; Ramprasad, R.
- Journal of Materials Science, Vol. 50, Issue 2
Parallel Nanoimprint Forming of One-Dimensional Chiral Semiconductor for Strain-Engineered Optical Properties
journal, August 2020
- Wang, Yixiu; Jin, Shengyu; Wang, Qingxiao
- Nano-Micro Letters, Vol. 12, Issue 1
Performance of genetic algorithms in search for water splitting perovskites
journal, May 2013
- Jain, Anubhav; Castelli, Ivano E.; Hautier, Geoffroy
- Journal of Materials Science, Vol. 48, Issue 19
Accelerating materials property predictions using machine learning
journal, September 2013
- Pilania, Ghanshyam; Wang, Chenchen; Jiang, Xun
- Scientific Reports, Vol. 3, Issue 1
Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001
- Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea
- Reviews of Modern Physics, Vol. 73, Issue 2
Pathways Towards Ferroelectricity in Hafnia
text, January 2014
- Huan, Tran Doan; Sharma, Vinit; Rossetti,, George A.
- arXiv
Fast and accurate modeling of molecular atomization energies with machine learning
text, January 2012
- Rupp, Matthias; Tkatchenko, Alexandre; Müller, Klaus-Robert
- American Physical Society
Conducting boron sheets formed by the reconstruction of the α-boron (111) surface
text, January 2013
- Amsler, Maximilian; Botti, Silvana; Marques, Miguel A. L.
- arXiv
Crystal structure representations for machine learning models of formation energies
journal, April 2015
- Faber, Felix; Lindmaa, Alexander; von Lilienfeld, O. Anatole
- International Journal of Quantum Chemistry, Vol. 115, Issue 16
Inhomogeneous Electron Gas
journal, November 1964
- Hohenberg, P.; Kohn, W.
- Physical Review, Vol. 136, Issue 3B, p. B864-B871
Pathways towards ferroelectricity in hafnia
journal, August 2014
- Huan, Tran Doan; Sharma, Vinit; Rossetti, George A.
- Physical Review B, Vol. 90, Issue 6
Crystal structure prediction using the minima hopping method
journal, December 2010
- Amsler, Maximilian; Goedecker, Stefan
- The Journal of Chemical Physics, Vol. 133, Issue 22
π-Conjugated Polymers for Organic Electronics and Photovoltaic Cell Applications †
journal, February 2011
- Facchetti, Antonio
- Chemistry of Materials, Vol. 23, Issue 3
Genetic-Algorithm Discovery of a Direct-Gap and Optically Allowed Superstructure from Indirect-Gap Si and Ge Semiconductors
journal, January 2012
- d’Avezac, Mayeul; Luo, Jun-Wei; Chanier, Thomas
- Physical Review Letters, Vol. 108, Issue 2
Combinatorial screening for new materials in unconstrained composition space with machine learning
journal, March 2014
- Meredig, B.; Agrawal, A.; Kirklin, S.
- Physical Review B, Vol. 89, Issue 9
Synthesis, Characterization, and Photovoltaic Properties of Novel Semiconducting Polymers with Thiophene−Phenylene−Thiophene (TPT) as Coplanar Units
journal, August 2008
- Chan, Shu-Hua; Chen, Chih-Ping; Chao, Teng-Chih
- Macromolecules, Vol. 41, Issue 15
Molecular Descriptors
book, October 2009
- Consonni, Viviana; Todeschini, Roberto
- Recent Advances in QSAR Studies
New Group IV Chemical Motifs for Improved Dielectric Permittivity of Polyethylene
journal, April 2013
- Pilania, G.; Wang, C. C.; Wu, K.
- Journal of Chemical Information and Modeling, Vol. 53, Issue 4
Computational high-throughput screening of electrocatalytic materials for hydrogen evolution
journal, October 2006
- Greeley, Jeff; Jaramillo, Thomas F.; Bonde, Jacob
- Nature Materials, Vol. 5, Issue 11, p. 909-913
Accelerating materials property predictions using machine learning
journal, September 2013
- Pilania, Ghanshyam; Wang, Chenchen; Jiang, Xun
- Scientific Reports, Vol. 3, Issue 1
Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems
journal, June 2004
- Goedecker, Stefan
- The Journal of Chemical Physics, Vol. 120, Issue 21
Crystal structure prediction using the minima hopping method
journal, December 2010
- Amsler, Maximilian; Goedecker, Stefan
- The Journal of Chemical Physics, Vol. 133, Issue 22
Dielectric properties of carbon-, silicon-, and germanium-based polymers: A first-principles study
journal, January 2013
- Wang, C. C.; Pilania, G.; Ramprasad, R.
- Physical Review B, Vol. 87, Issue 3
Big Data of Materials Science - Critical Role of the Descriptor
text, January 2014
- Ghiringhelli, Luca M.; Vybiral, Jan; Levchenko, Sergey V.
- arXiv
Accelerated materials property predictions and design using motif-based fingerprints
text, January 2015
- Huan, Tran Doan; Mannodi-Kanakkithodi, Arun; Ramprasad, Rampi
- arXiv
Phonons and Lattice Dielectric Properties of Zirconia
text, January 2001
- Zhao, Xinyuan; Vanderbilt, David
- arXiv
Works referencing / citing this record:
Applying Machine Learning Techniques to Predict the Properties of Energetic Materials
posted_content, February 2018
- Elton, Daniel; Boukouvalas, Zois; Butrico, Mark S.
- ChemRxiv
Machine-learned impurity level prediction for semiconductors: the example of Cd-based chalcogenides
journal, April 2020
- Mannodi-Kanakkithodi, Arun; Toriyama, Michael Y.; Sen, Fatih G.
- npj Computational Materials, Vol. 6, Issue 1
Active learning in materials science with emphasis on adaptive sampling using uncertainties for targeted design
journal, February 2019
- Lookman, Turab; Balachandran, Prasanna V.; Xue, Dezhen
- npj Computational Materials, Vol. 5, Issue 1
Machine learning assisted optimization of electrochemical properties for Ni-rich cathode materials
journal, October 2018
- Min, Kyoungmin; Choi, Byungjin; Park, Kwangjin
- Scientific Reports, Vol. 8, Issue 1
Challenges and opportunities of polymer design with machine learning and high throughput experimentation
journal, May 2019
- Kumar, Jatin N.; Li, Qianxiao; Jun, Ye
- MRS Communications, Vol. 9, Issue 02
Rational Co-Design of Polymer Dielectrics for Energy Storage
journal, May 2016
- Mannodi-Kanakkithodi, Arun; Treich, Gregory M.; Huan, Tran Doan
- Advanced Materials, Vol. 28, Issue 30
A deep neural network model for packing density predictions and its application in the study of 1.5 million organic molecules
journal, January 2019
- Afzal, Mohammad Atif Faiz; Sonpal, Aditya; Haghighatlari, Mojtaba
- Chemical Science, Vol. 10, Issue 36
Combining first-principles and data modeling for the accurate prediction of the refractive index of organic polymers
journal, June 2018
- Afzal, Mohammad Atif Faiz; Cheng, Chong; Hachmann, Johannes
- The Journal of Chemical Physics, Vol. 148, Issue 24
From DFT to machine learning: recent approaches to materials science–a review
journal, May 2019
- Schleder, Gabriel R.; Padilha, Antonio C. M.; Acosta, Carlos Mera
- Journal of Physics: Materials, Vol. 2, Issue 3
Machine learning enables polymer cloud-point engineering via inverse design
journal, July 2019
- Kumar, Jatin N.; Li, Qianxiao; Tang, Karen Y. T.
- npj Computational Materials, Vol. 5, Issue 1
Growing field of materials informatics: databases and artificial intelligence
journal, January 2020
- Lopez-Bezanilla, Alejandro; Littlewood, Peter B.
- MRS Communications, Vol. 10, Issue 1
High‐Throughput Combinatorial Optimizations of Perovskite Light‐Emitting Diodes Based on All‐Vacuum Deposition
journal, October 2019
- Li, Jinghui; Du, Peipei; Li, Shunran
- Advanced Functional Materials, Vol. 29, Issue 51
Predicting the stability of ternary intermetallics with density functional theory and machine learning
journal, June 2018
- Schmidt, Jonathan; Chen, Liming; Botti, Silvana
- The Journal of Chemical Physics, Vol. 148, Issue 24
Python for Scientific Computing
journal, January 2007
- Oliphant, Travis E.
- Computing in Science & Engineering, Vol. 9, Issue 3
Design of multifunctional supercapacitor electrodes using an informatics approach
journal, January 2019
- Patel, Anish G.; Johnson, Luke; Arroyave, Raymundo
- Molecular Systems Design & Engineering, Vol. 4, Issue 3
Predicting Electronic Structure Properties of Transition Metal Complexes with Neural Networks
text, January 2017
- Janet, Jon Paul; Kulik, Heather J.
- arXiv
A universal strategy for the creation of machine learning-based atomistic force fields
journal, September 2017
- Huan, Tran Doan; Batra, Rohit; Chapman, James
- npj Computational Materials, Vol. 3, Issue 1
A polymer dataset for accelerated property prediction and design
journal, March 2016
- Huan, Tran Doan; Mannodi-Kanakkithodi, Arun; Kim, Chiho
- Scientific Data, Vol. 3, Issue 1
Neural Network Analysis of Dynamic Fracture in a Layered Material
journal, January 2019
- Rajak, Pankaj; Kalia, Rajiv K.; Nakano, Aiichiro
- MRS Advances, Vol. 4, Issue 19
Machine learning for composite materials
journal, March 2019
- Chen, Chun-Teh; Gu, Grace X.
- MRS Communications, Vol. 9, Issue 02
Learning physical descriptors for materials science by compressed sensing
journal, February 2017
- Ghiringhelli, Luca M.; Vybiral, Jan; Ahmetcik, Emre
- New Journal of Physics, Vol. 19, Issue 2
Pressure-stabilized binary compounds of magnesium and silicon
journal, February 2018
- Huan, Tran Doan
- Physical Review Materials, Vol. 2, Issue 2, Article No. 023803
Machine learning in materials informatics: recent applications and prospects
journal, December 2017
- Ramprasad, Rampi; Batra, Rohit; Pilania, Ghanshyam
- npj Computational Materials, Vol. 3, Issue 1
Recent advances and applications of machine learning in solid-state materials science
journal, August 2019
- Schmidt, Jonathan; Marques, Mário R. G.; Botti, Silvana
- npj Computational Materials, Vol. 5, Issue 1
A Transfer Learning Approach for Microstructure Reconstruction and Structure-property Predictions
journal, September 2018
- Li, Xiaolin; Zhang, Yichi; Zhao, He
- Scientific Reports, Vol. 8, Issue 1
Machine learning properties of binary wurtzite superlattices
journal, January 2018
- Pilania, G.; Liu, X. -Y.
- Journal of Materials Science, Vol. 53, Issue 9
Benchmarking DFT Approaches for the Calculation of Polarizability Inputs for Refractive Index Predictions in Organic Polymers
journal, January 2019
- Afzal, Mohammad Atif Faiz; Hachmann, Johannes
- Materials Science
Applying machine learning techniques to predict the properties of energetic materials
journal, June 2018
- Elton, Daniel C.; Boukouvalas, Zois; Butrico, Mark S.
- Scientific Reports, Vol. 8, Issue 1
Soft Matter Informatics: Current Progress and Challenges
journal, November 2018
- Peerless, James S.; Milliken, Nina J. B.; Oweida, Thomas J.
- Advanced Theory and Simulations, Vol. 2, Issue 1
Physics-informed machine learning for inorganic scintillator discovery
journal, June 2018
- Pilania, G.; McClellan, K. J.; Stanek, C. R.
- The Journal of Chemical Physics, Vol. 148, Issue 24
Machine-Learning-Assisted De Novo Design of Organic Molecules and Polymers: Opportunities and Challenges
journal, January 2020
- Chen, Guang; Shen, Zhiqiang; Iyer, Akshay
- Polymers, Vol. 12, Issue 1
A self-attention based message passing neural network for predicting molecular lipophilicity and aqueous solubility
journal, February 2020
- Tang, Bowen; Kramer, Skyler T.; Fang, Meijuan
- Journal of Cheminformatics, Vol. 12, Issue 1
Materials science in the artificial intelligence age: high-throughput library generation, machine learning, and a pathway from correlations to the underpinning physics
journal, July 2019
- Vasudevan, Rama K.; Choudhary, Kamal; Mehta, Apurva
- MRS Communications, Vol. 9, Issue 3
Active learning for accelerated design of layered materials
journal, December 2018
- Bassman, Lindsay; Rajak, Pankaj; Kalia, Rajiv K.
- npj Computational Materials, Vol. 4, Issue 1
Accelerated search for BaTiO 3 -based piezoelectrics with vertical morphotropic phase boundary using Bayesian learning
journal, November 2016
- Xue, Dezhen; Balachandran, Prasanna V.; Yuan, Ruihao
- Proceedings of the National Academy of Sciences, Vol. 113, Issue 47
Data-enabled structure–property mappings for lanthanide-activated inorganic scintillators
journal, February 2019
- Pilania, G.; Liu, Xiang-Yang; Wang, Zhehui
- Journal of Materials Science, Vol. 54, Issue 11
Machine-learning-assisted discovery of polymers with high thermal conductivity using a molecular design algorithm
journal, June 2019
- Wu, Stephen; Kondo, Yukiko; Kakimoto, Masa-aki
- npj Computational Materials, Vol. 5, Issue 1
A Deep Neural Network Model for Packing Density Predictions and its Application in the Study of 1.5 Million Organic Molecules
posted_content, July 2019
- Afzal, Mohammad Atif Faiz; Sonpal, Aditya; Haghighatlari, Mojtaba
A hybrid organic-inorganic perovskite dataset
journal, May 2017
- Kim, Chiho; Huan, Tran Doan; Krishnan, Sridevi
- Scientific Data, Vol. 4, Issue 1
Predicting electronic structure properties of transition metal complexes with neural networks
journal, January 2017
- Janet, Jon Paul; Kulik, Heather J.
- Chemical Science, Vol. 8, Issue 7
iQSPR in XenonPy: A Bayesian Molecular Design Algorithm
journal, November 2019
- Wu, Stephen; Lambard, Guillaume; Liu, Chang
- Molecular Informatics, Vol. 39, Issue 1-2
Silicon‐containing fluorenylacetylene resins with low curing temperature and high thermal stability
journal, July 2019
- Lu, Liewei; Guo, Kangkang; Zhu, Junli
- Journal of Applied Polymer Science, Vol. 136, Issue 48
Applying Machine Learning Techniques to Predict the Properties of Energetic Materials
posted_content, February 2018
- Elton, Daniel; Boukouvalas, Zois; Butrico, Mark S.
- ChemRxiv
Active-learning and materials design: the example of high glass transition temperature polymers
journal, June 2019
- Kim, Chiho; Chandrasekaran, Anand; Jha, Anurag
- MRS Communications, Vol. 9, Issue 3
Finding New Perovskite Halides via Machine Learning
journal, April 2016
- Pilania, Ghanshyam; Balachandran, Prasanna V.; Kim, Chiho
- Frontiers in Materials, Vol. 3
Layered structures of organic/inorganic hybrid halide perovskites
text, January 2015
- Huan, Tran Doan; Tuoc, Vu Ngoc; Minh, Nguyen Viet
- arXiv
Application of Computational Biology and Artificial Intelligence Technologies in Cancer Precision Drug Discovery
journal, November 2019
- Nagarajan, Nagasundaram; Yapp, Edward K. Y.; Le, Nguyen Quoc Khanh
- BioMed Research International, Vol. 2019
Combining First-Principles and Data Modeling for the Accurate Prediction of the Refractive Index of Organic Polymers
journal, September 2017
- Afzal, Mohammad Atif Faiz; Cheng, Chong; Hachmann, Johannes
- Theoretical and Computational Chemistry
A Transfer Learning Approach for Microstructure Reconstruction and Structure-property Predictions
preprint, January 2018
- Li, Xiaolin; Zhang, Yichi; Zhao, He
- arXiv
Solving the electronic structure problem with machine learning
journal, February 2019
- Chandrasekaran, Anand; Kamal, Deepak; Batra, Rohit
- npj Computational Materials, Vol. 5, Issue 1
iQSPR in XenonPy: A Bayesian Molecular Design Algorithm
journal, November 2019
- Wu, Stephen; Lambard, Guillaume; Liu, Chang
- Molecular Informatics, Vol. 39, Issue 1-2
Bayesian molecular design with a chemical language model
journal, March 2017
- Ikebata, Hisaki; Hongo, Kenta; Isomura, Tetsu
- Journal of Computer-Aided Molecular Design, Vol. 31, Issue 4
Accelerating Photofunctional Molecule Discovery with Artificial Intelligence
journal, September 2018
- Kim, Chiho
- ACS Central Science, Vol. 4, Issue 9
BigSMILES: A Structurally-Based Line Notation for Describing Macromolecules
journal, September 2019
- Lin, Tzyy-Shyang; Coley, Connor W.; Mochigase, Hidenobu
- ACS Central Science, Vol. 5, Issue 9
Electronic Structure of Polyethylene: Role of Chemical, Morphological and Interfacial Complexity
journal, July 2017
- Chen, Lihua; Huan, Tran Doan; Ramprasad, Rampi
- Scientific Reports, Vol. 7, Issue 1
Computational screening of organic polymer dielectrics for novel accelerator technologies
journal, June 2018
- Pilania, Ghanshyam; Weis, Eric; Walker, Ethan M.
- Scientific Reports, Vol. 8, Issue 1
A polymer dataset for accelerated property prediction and design
journal, March 2016
- Huan, Tran Doan; Mannodi-Kanakkithodi, Arun; Kim, Chiho
- Scientific Data, Vol. 3, Issue 1
A hybrid organic-inorganic perovskite dataset
journal, May 2017
- Kim, Chiho; Huan, Tran Doan; Krishnan, Sridevi
- Scientific Data, Vol. 4, Issue 1
A self-attention based message passing neural network for predicting molecular lipophilicity and aqueous solubility
journal, February 2020
- Tang, Bowen; Kramer, Skyler T.; Fang, Meijuan
- Journal of Cheminformatics, Vol. 12, Issue 1
Machine learning enabled surrogate crystal plasticity model for spatially resolved 3D orientation evolution under uniaxial tension
text, January 2020
- Pandey, Anup; Pokharel, Reeju
- Unpublished
Finding New Perovskite Halides via Machine Learning
journal, April 2016
- Pilania, Ghanshyam; Balachandran, Prasanna V.; Kim, Chiho
- Frontiers in Materials, Vol. 3
Machine-Learning-Assisted De Novo Design of Organic Molecules and Polymers: Opportunities and Challenges
journal, January 2020
- Chen, Guang; Shen, Zhiqiang; Iyer, Akshay
- Polymers, Vol. 12, Issue 1
Machine Learning and Materials Informatics: Recent Applications and Prospects
preprint, January 2017
- Ramprasad, Rampi; Batra, Rohit; Pilania, Ghanshyam
- arXiv
Potentials and challenges of polymer informatics: exploiting machine learning for polymer design
preprint, January 2020
- Wu, Stephen; Yamada, Hironao; Hayashi, Yoshihiro
- arXiv