Papers citing Inverse design in search of materials with target functionalities
Progress in Computational and Machine‐Learning Methods for Heterogeneous Small‐Molecule Activation
Advanced Materials · 2020-03-20
Geun Ho Gu, Changhyeok Choi, Yeunhee Lee, Andres Bethavan Situmorang, Juhwan Noh, Yong‐Hyun Kim, Yousung Jung
Read original paper ↗ ·Uncertainty-Quantified Hybrid Machine Learning/Density Functional Theory High Throughput Screening Method for Crystals
Journal of Chemical Information and Modeling · 2020-03-25
Juhwan Noh, Geun Ho Gu, Sungwon Kim, Yousung Jung
Read original paper ↗ ·Evolving the Materials Genome: How Machine Learning Is Fueling the Next Generation of Materials Discovery
Annual Review of Materials Research · 2020-04-21
Changwon Suh, Clyde Fare, James A. Warren, Edward O. Pyzer‐Knapp
Read original paper ↗ ·Opportunities and Challenges for Machine Learning in Materials Science
Annual Review of Materials Research · 2020-05-06
Dane Morgan, Ryan Jacobs
Read original paper ↗ ·Above Room Temperature Ferromagnetism in Gd 2 B 2 Monolayer with High Magnetic Anisotropy
The Journal of Physical Chemistry C · 2020-05-15
Taylan Görkan, Erol Vatansever, Ümit Akıncı, Gökhan Gökoğlu, Ethem Aktürk, S. Çiraci
Read original paper ↗ ·Inverse design of crystals using generalized invertible crystallographic representation
arXiv (Cornell University) · 2020-05-15
Zekun Ren, Juhwan Noh, Siyu Isaac Parker Tian, Felipe Oviedo, Guangzong Xing, Qiaohao Liang, Armin Gerhard Aberle, Yi Liu, Qianxiao Li, J. Senthilnath, Kedar Hippalgaonkar, Yousung Jung, Tonio Buonassisi
Read original paper ↗ ·The interplay between thermodynamics and kinetics in the solid-state synthesis of layered oxides
Nature Materials · 2020-05-18
Matteo Bianchini, Jingyang Wang, Raphaële J. Clément, Bin Ouyang, Penghao Xiao, Daniil A. Kitchaev, Tan Shi, Yaqian Zhang, Yan Eric Wang, Haegyeom Kim, Ming‐Jian Zhang, Jianming Bai, Feng Wang, Wenhao Q. Sun, Gerbrand Ceder
Read original paper ↗ ·Theoretical Design of Photofunctional Molecular Aggregates for Optical Properties: An Inverse Design Approach
The Journal of Physical Chemistry C · 2020-05-21
Takafumi Shiraogawa, Masahiro Ehara
Read original paper ↗ ·Novel Si-C compounds with semiconducting and metallic properties: A DFT study
Computational Materials Science · 2020-05-26
A.B. Matos, V. N. Freire, E. W. S. Caetano
Read original paper ↗ ·Exploring chemical compound space with quantum-based machine learning
Nature Reviews Chemistry · 2020-06-12
O. Anatole von Lilienfeld, Klaus‐Robert Müller, Alexandre Tkatchenko
Read original paper ↗ ·The 2020 magnetism roadmap
Journal of Physics D Applied Physics · 2020-06-17
E. Y. Vedmedenko, Roland Kenji Kawakami, Denis D. Sheka, Pietro Gambardella, Andrei I. Kirilyuk, Atsufumi Hirohata, Christian Binek, O. Chubykalo‐Fesenko, Stefano Sanvito, Brian J. Kirby, Julie Grollier, Karin Everschor‐Sitte, Tobias Kampfrath, C-Y You, Andreas Berger
Read original paper ↗ ·Inverse Design of Ultralow Lattice Thermal Conductivity Materials via Materials Database Screening of Lone Pair Cation Coordination Environment
The Journal of Physical Chemistry Letters · 2020-06-23
Eric B. Isaacs, Grace M. Lu, Christopher Wolverton
Read original paper ↗ ·Fossil Energy Workshop on Quantum Information Science & Technology (Summary Report)
Unknown journal · 2020-07-01
Stephen F. Bush, Yuhua Duan, Benjamin Gilbert, Aaron Hussey, Jeremy Levy, David C. Miller, Raphael C. Pooser, Madhava Syamlal
Read original paper ↗ ·The Rashba Scale: Emergence of Band Anti-crossing as a Design Principle for Materials with Large Rashba Coefficient
Matter · 2020-07-01
Carlos Mera Acosta, Elton Ogoshi, Adalberto Fazzio, Gustavo M. Dalpian, Alex Zunger
Read original paper ↗ ·Insulators for 2D nanoelectronics: the gap to bridge
Nature Communications · 2020-07-07
Yu. Yu. Illarionov, Theresia Knobloch, Markus Jech, Mario Lanza, Deji Akinwande, Mikhail I. Vexler, Thomas Mueller, Max C. Lemme, Gianluca Fiori, Frank Schwierz, Tibor Grasser
Read original paper ↗ ·A critical examination of compound stability predictions from machine-learned formation energies
npj Computational Materials · 2020-07-10
Christopher J. Bartel, Amalie Trewartha, Qi Wang, Alexander Dunn, Anubhav Jain, Gerbrand Ceder
Read original paper ↗ ·A New Era of Inorganic Materials Discovery Powered by Data Science
Royal Society of Chemistry eBooks · 2020-07-15
Ya Zhuo, Aria Mansouri Tehrani, Jakoah Brgoch
Read original paper ↗ ·Inverse design of two-dimensional graphene/h-BN hybrids by a regressional and conditional GAN
Carbon · 2020-07-22
Yuan Dong, Dawei Li, Chi Zhang, Chuhan Wu, Hong Wang, Ming Xin, Jianlin Jack Cheng, Jian Lin
Read original paper ↗ ·Ultra-High Thermoelectric Power Factors in Narrow Gap Materials with Asymmetric Bands
The Journal of Physical Chemistry C · 2020-07-31
Patrizio Graziosi, Neophytos Neophytou
Read original paper ↗ ·Exploring the A2BX3 Family for New Functional Materials Using Crystallographic Database Mining and First-Principles Calculations
The Journal of Physical Chemistry C · 2020-08-12
Joseph W. Bennett
Read original paper ↗ ·Contact Map based Crystal Structure Prediction using Global Optimization
arXiv (Cornell University) · 2020-08-16
Jianjun Hu, Wenhui Yang, Rongzhi Dong, Yuxin Li, Xiang Li, Shaobo Li
Read original paper ↗ ·How machine learning can help select capping layers to suppress perovskite degradation
Nature Communications · 2020-08-20
Noor Titan Putri Hartono, Janak Thapa, Armi Tiihonen, Felipe Oviedo, Clio Batali, Jason J. Yoo, Zhe Liu, Ruipeng Li, David Fuertes Marrón, Moungi G. Bawendi, Tonio Buonassisi, Shijing Sun
Read original paper ↗ ·Magnetic properties of the complex concentrated alloy system CoFeNi0.5Cr0.5Alx
Scientific Reports · 2020-09-02
Nicola Morley, B. Lim, Jiangbo Xi, A. Quintana‐Nedelcos, Zhaoyuan Leong
Read original paper ↗ ·Designing and understanding light-harvesting devices with machine learning
Nature Communications · 2020-09-11
Florian Häse, Loı̈c M. Roch, Pascal Friederich, Alán Aspuru‐Guzik
Read original paper ↗ ·Predictive Synthesis of Quantum Materials by Probabilistic Reinforcement Learning
arXiv (Cornell University) · 2020-09-14
Pankaj Rajak, Aravind Krishnamoorthy, Ankit Mishra, Rajiv K. Kalia, Aiichiro Nakano, Priya D. Vashishta
Read original paper ↗ ·High-throughput design of magnetic materials
Electronic Structure · 2020-09-24
Hongbin Zhang
Read original paper ↗ ·A Combined DFT/Machine Learning Framework for Materials Discovery: Application to Spinels and Assessment of Search Completeness and Efficiency
ChemRxiv · 2020-10-11
Elif Ertekin, Joshua A. Schiller
Read original paper ↗ ·A Combined DFT/Machine Learning Framework for Materials Discovery: Application to Spinels and Assessment of Search Completeness and Efficiency
ChemRxiv · 2020-10-12
Elif Ertekin, Joshua A. Schiller
Read original paper ↗ ·Inverse design of compounds that have simultaneously ferroelectric and Rashba cofunctionality
Physical review. B./Physical review. B · 2020-10-14
Carlos Mera Acosta, A. Fazzio, Gustavo M. Dalpian, Alex Zunger
Read original paper ↗ ·Array-Level Inverse Design of Beam Steering Active Metasurfaces
ACS Nano · 2020-10-30
Prachi Thureja, Ghazaleh Kafaie Shirmanesh, Katherine T. Fountaine, Ruzan Sokhoyan, Meir Y. Grajower, Harry Albert Atwater
Read original paper ↗ ·Machine Learning for Advanced Additive Manufacturing
Matter · 2020-11-01
Zeqing Jin, Zhizhou Zhang, Kahraman G. Demir, Grace X. Gu
Read original paper ↗ ·Chemistry of Quantum Spin Liquids
Chemical Reviews · 2020-11-06
Juan R. Chamorro, Tyrel M. McQueen, Thao T. Tran
Read original paper ↗ ·Featureless adaptive optimization accelerates functional electronic materials design
Applied Physics Reviews · 2020-11-06
Yiqun Wang, Akshay Iyer, Wei Chen, James M. Rondinelli
Read original paper ↗ ·Autonomous Discovery of Battery Electrolytes with Robotic Experimentation and Machine Learning
Cell Reports Physical Science · 2020-11-09
Adarsh Dave, Jared Mitchell, Kirthevasan Kandasamy, Han Wang, Sven Anders Burke, Biswajit Paria, Barnabás Póczos, Jay F. Whitacre, Venkatasubramanian Viswanathan
Read original paper ↗ ·Inverse design of composite metal oxide optical materials based on deep transfer learning and global optimization
Computational Materials Science · 2020-11-20
Rongzhi Dong, Yabo Dan, Xiang Li, Jianjun Hu
Read original paper ↗ ·False metals, real insulators, and degenerate gapped metals
Applied Physics Reviews · 2020-11-30
Oleksandr I. Malyi, Alex Zunger
Read original paper ↗ ·A critical examination of compound stability predictions from machine-learned formation energies
eScholarship (California Digital Library) · 2020-12-01
Bartel, CJ, Trewartha, A, Wang, Q, Dunn, A, Jain, A, Gerbrand Ceder
Read original paper ↗ ·The Effect of Intensity Fluctuations on Sequential X-ray Photon Correlation Spectroscopy at the X-ray Free Electron Laser Facilities
Crystals · 2020-12-04
Yue Cao, Dina Sheyfer, Zhang Jiang, Siddharth Maddali, Hoydoo You, Bixia Wang, Zuo‐Guang Ye, Eric M. Đufresne, Hua Zhou, Gregory Brian Stephenson, S. O. Hruszkewycz
Read original paper ↗ ·Distance Matrix-Based Crystal Structure Prediction Using Evolutionary Algorithms
The Journal of Physical Chemistry A · 2020-12-10
Jianjun Hu, Wenhui Yang, Edirisuriya M. Dilanga Siriwardane
Read original paper ↗ ·Coronene derivatives for transparent organic photovoltaics through inverse materials design
Journal of Materials Chemistry C · 2020-12-11
Jeni C. Sorli, Pascal Friederich, Benjamín Sánchez-Lengeling, Nicholas C. Davy, Guy O. Ngongang Ndjawa, Hannah L. Smith, Xin Ping Lin, Steven A. Lopez, Melissa L. Ball, Antoine Kahn, Alán Aspuru‐Guzik, Yueh‐Lin Loo
Read original paper ↗ ·Decoding Optical Data with Machine Learning
Laser & Photonics Review · 2020-12-23
Jie Fang, Anand Swain, Rohit Unni, Yuebing Zheng
Read original paper ↗ ·Comparison study of exchange-correlation functionals on prediction of ground states and structural properties
Current Applied Physics · 2020-12-24
Ji‐Sang Park
Read original paper ↗ ·Contact map based crystal structure prediction using global optimization
CrystEngComm · 2021-01-01
Jianjun Hu, Wenhui Yang, Rongzhi Dong, Yuxin Li, Xiang Li, Shaobo Li, Edirisuriya M. Dilanga Siriwardane
Read original paper ↗ ·Data-driven algorithms for inverse design of polymers
Soft Matter · 2021-01-01
Kianoosh Sattari, Yunchao Xie, Jian Lin
Read original paper ↗ ·Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks
RePEc: Research Papers in Economics · 2021-01-01
Daniel Schwalbe‐Koda, Aik Rui Tan, Rafael Gómez‐Bombarelli
Read original paper ↗ ·Finely tuned inverse design of metal–organic frameworks with user-desired Xe/Kr selectivity
Journal of Materials Chemistry A · 2021-01-01
Yunsung Lim, Junkil Park, Sangwon Lee, Jihan Kim
Read original paper ↗ ·Generative models for inverse design of inorganic solid materials
Journal of Materials Informatics · 2021-01-01
Litao Chen, Wentao Zhang, Zhiwei Nie, Shunning Li, Feng Ming Pan
Read original paper ↗ ·High-throughput design of magnetic materials
Technischen Universität Darmstadt · 2021-01-01
Hongbin Zhang
Read original paper ↗ ·Machine learning of solvent effects on molecular spectra and reactions
Chemical Science · 2021-01-01
Michael Gastegger, Kristof T. Schütt, Klaus‐Robert Müller
Read original paper ↗ ·Nanostructured Polymers for Thermoelectric Conversion
Springer eBooks · 2021-01-01
José M. Mata‐Padilla, Carlos Alberto Ávila‐Orta, Víctor J. Crúz‐Delgado, Juan Guillermo Martínez‐Colunga
Read original paper ↗ ·