Papers citing Machine-learning-assisted materials discovery using failed experiments
Controlling the crystallisation of oxide materials by solvothermal chemistry: tuning composition, substitution and morphology of functional solids
CrystEngComm · 2016
Craig I. Hiley, Richard I. Walton
Read original paper ↗ ·Can artificial intelligence create the next wonder material?
Nature · 2016
Nicola Nosengo
Read original paper ↗ ·Computer gleans chemical insight from lab notebook failures
Nature · 2016
Philip Ball
Read original paper ↗ ·BioCatNet: A Database System for the Integration of Enzyme Sequences and Biocatalytic Experiments
ChemBioChem · 2016
Patrick C. F. Buchholz, Constantin Vogel, Waldemar Reusch, Martina Pohl, Dörte Rother, Antje C. Spieß, Jürgen Pleiss
Read original paper ↗ ·Increasing the Impact of Materials in and beyond Bio-Nano Science
Journal of the American Chemical Society · 2016
Mattias Björnmalm, Matthew Faria, Frank S Caruso
Read original paper ↗ ·Material informatics driven design and experimental validation of lead titanate as an aqueous solar photocathode
Materials Discovery · 2016
Taylor Moot, Olexandr Isayev, Robert W. Call, Shannon M. McCullough, Morgan Zemaitis, René López, James F. Cahoon, Alexander Tropsha
Read original paper ↗ ·Big data need big theory too
Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences · 2016
Peter V. Coveney, Edward R. Dougherty, Roger Highfield
Read original paper ↗ ·Materials design by evolutionary optimization of functional groups in metal-organic frameworks
Science Advances · 2016
Sean P. Collins, Thomas D. Daff, Sarah Piotrkowski, Tom K. Woo
Read original paper ↗ ·Recent Progress in Ionic Iridium(III) Complexes for Organic Electronic Devices
Advanced Materials · 2016
Dongxin Ma, Taijū Tsuboi, Yong Qiu, Lian Duan
Read original paper ↗ ·Beyond Rotatable Bond Counts: Capturing 3D Conformational Flexibility in a Single Descriptor
Journal of Chemical Information and Modeling · 2016
Jerome G. P. Wicker, Richard Ian Cooper
Read original paper ↗ ·Auditing Black-Box Models for Indirect Influence
Knowledge and Information Systems · 2016
Philip Adler, Casey Falk, Sorelle A. Friedler, Tionney Nix, Gabriel Rybeck, Carlos Scheidegger, Brandon George Smith, Suresh Venkatasubramanian
Read original paper ↗ ·Holistic computational structure screening of more than 12 000 candidates for solid lithium-ion conductor materials
Energy & Environmental Science · 2016
Austin D. Sendek, Qian Yang, Ekin D. Cubuk, Karel-Alexander N. Duerloo, Yi Ping Cui, Evan J. Reed
Read original paper ↗ ·Materials discovery: Understanding polycrystals from large-scale electron patterns
IEEE International Conference on Big Data (BigData) · 2016
Ruoqian Liu, Ankit Agrawal, Wei‐keng Liao, Alok Choudhary, Marc De Graef
Read original paper ↗ ·An updated roadmap for the integration of metal–organic frameworks with electronic devices and chemical sensors
Chemical Society Reviews · 2017
Ivo Stassen, Nicholas C. Burtch, Alec A. Talin, Paolo Falcaro, Mark D. Allendorf, Rob Ameloot
Read original paper ↗ ·Synthesis of new materials by using fuzzy and big data concepts
Procedia Computer Science · 2017
Mustafa Babanli
Read original paper ↗ ·The carbon nanotube formation parameter space: data mining and mechanistic understanding for efficient resource use
Green Chemistry · 2017
Wenbo Shi, Ke Xue, Eric R. Meshot, Desirée L. Plata
Read original paper ↗ ·An informatics approach to transformation temperatures of NiTi-based shape memory alloys
Acta Materialia · 2017
Dezhen Xue, Deqing Xue, Deqing Xue, Deqing Xue, Ruihao Yuan, Yumei Zhou, Prasanna V. Balachandran, Xiangdong Ding, Jun Feng Sun, Turab Lookman
Read original paper ↗ ·A Physics-Informed Machine Learning Approach of Improving RANS Predicted Reynolds Stresses
AIAA Aerospace Sciences Meeting · 2017
Jianxun Wang, Jinlong Wu, Heng Xiao
Read original paper ↗ ·Uncovering structure-property relationships of materials by subgroup discovery
New Journal of Physics · 2017
Bryan R. Goldsmith, Mario Boley, Jilles Vreeken, Matthias Scheffler, Luca M. Ghiringhelli
Read original paper ↗ ·Systems of natural-language-facilitated human-robot cooperation: A review
arXiv (Cornell University) · 2017
Liu, Rui, Zhang, Xiaoli
Read original paper ↗ ·Deep learning for computational chemistry
Journal of Computational Chemistry · 2017
Garrett B. Goh, Nathan O. Hodas, Abhinav Vishnu
Read original paper ↗ ·Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage
Chemistry of Materials · 2017
Aaron W. Thornton, Cory M. Simon, Jihan Kim, Ohmin Kwon, Kathryn S. Deeg, Kristina Konstas, Steven J. Pas, Matthew R. Hill, David Alan Winkler, Maciej Harańczyk, Berend Smit
Read original paper ↗ ·Generating highly accurate prediction hypotheses through collaborative ensemble learning
Scientific Reports · 2017
Nino Arsov, Martin Pavlovski, Lasko Basnarkov, Ljupčo Kocarev
Read original paper ↗ ·The “OK, Molly” Chemistry
Accounts of Chemical Research · 2017
Yi Lu
Read original paper ↗ ·MultiDK: A Multiple Descriptor Multiple Kernel Approach for Molecular Discovery and Its Application to Organic Flow Battery Electrolytes
Journal of Chemical Information and Modeling · 2017
Sung‐Jin Kim, Adrián Jinich, Alán Aspuru‐Guzik
Read original paper ↗ ·Prediction and synthesis of novel layered double hydroxide with desired basal spacing based on relevance vector machine
Materials Research Bulletin · 2017
Qing Zhang, Xiuyun Zhai, Pan Xiong, Kou Li, Xiaobo Ji, Wencong Lu
Read original paper ↗ ·A framework for data-driven analysis of materials under uncertainty: Countering the curse of dimensionality
Computer Methods in Applied Mechanics and Engineering · 2017
Miguel Aníbal Bessa, Ramin Bostanabad, Zeliang Liu, A. Hu, Daniel W. Apley, L. Catherine Brinson, Wei-Hao Chen, Wing Kam Liu
Read original paper ↗ ·Learning More, with Less
ACS Central Science · 2017
Benjamín Sánchez-Lengeling, Alán Aspuru‐Guzik
Read original paper ↗ ·Understanding and designing magnetoelectric heterostructures guided by computation: progresses, remaining questions, and perspectives
npj Computational Materials · 2017
Jia‐Mian Hu, Chun‐Gang Duan, Ce‐Wen Nan, Long‐Qing Chen
Read original paper ↗ ·Data mining assisted materials design of layered double hydroxide with desired specific surface area
Computational Materials Science · 2017
Biao Hu, Kailiang Lu, Qing Zhang, Xiaobo Ji, Wencong Lu
Read original paper ↗ ·Designed and then realized
Nature Materials · 2017
Gregory J. O. Beran
Read original paper ↗ ·Resonant-Gravimetric Identification of Competitive Adsorption of Environmental Molecules
Analytical Chemistry · 2017
Pengcheng Xu, Tao Xu, Haitao Yu, Xinxin Li
Read original paper ↗ ·Large‐scale extraction of drug–disease pairs from the medical literature
Journal of the Association for Information Science and Technology · 2017
Pengwei Wang, Tianyong Hao, Jun Yan, Lianwen Jin
Read original paper ↗ ·Understanding the dynamics of terrorism events with multiple-discipline datasets and machine learning approach
PLoS ONE · 2017
Fangyu Ding, Quansheng Ge, Dong Jiang, Jingying Fu, Mengmeng Hao
Read original paper ↗ ·Predicting the outcomes of organic reactions via machine learning: are current descriptors sufficient?
Scientific Reports · 2017
Grzegorz Skoraczyński, Piotr Dittwald, Błażej Miasojedow, Sara Szymkuć, E. P. Gajewska, Bartosz A. Grzybowski, Anna Gambin
Read original paper ↗ ·Hyperspectral Imaging for Presymptomatic Detection of Tobacco Disease with Successive Projections Algorithm and Machine-learning Classifiers
Scientific Reports · 2017
Hongyan Zhu, Bingquan Chu, Chu Zhang, Fei Liu, Linjun Jiang, Yong He
Read original paper ↗ ·Machine-Learning-Assisted Approach for Discovering Novel Inhibitors Targeting Bromodomain-Containing Protein 4
Journal of Chemical Information and Modeling · 2017
Jing Xing, Wenchao Lu, Rongfeng Liu, Yulan Wang, Yiqian Xie, Hao Zhang, Zhe Shi, Hao Jiang, Julie Yu-Chih Liu, Kaixian Chen, Hualiang Jiang, Cheng Luo, Mingyue Zheng
Read original paper ↗ ·Human versus Robots in the Discovery and Crystallization of Gigantic Polyoxometalates
Angewandte Chemie International Edition · 2017
Vasilios Duros, Jonathan Grizou, Weimin Xuan, Zied Hosni, De‐Liang Long, Haralampos N. Miras, Leroy Cronin
Read original paper ↗ ·Human versus Robots in the Discovery and Crystallization of Gigantic Polyoxometalates
Angewandte Chemie · 2017
Vasilios Duros, Jonathan Grizou, Weimin Xuan, Zied Hosni, De‐Liang Long, Haralampos N. Miras, Leroy Cronin
Read original paper ↗ ·Biomimetic molecular design tools that learn, evolve, and adapt
Beilstein Journal of Organic Chemistry · 2017
David Alan Winkler
Read original paper ↗ ·Computational Design Principles of Two-Center First-Row Transition Metal Oxide Oxygen Evolution Catalysts
The Journal of Physical Chemistry C · 2017
Michael G. Mavros, James J. Shepherd, Takashi Tsuchimochi, Alexandra R. McIsaac, Troy Van Voorhis
Read original paper ↗ ·Computational development of the nanoporous materials genome
Nature Reviews Materials · 2017
Peter G. Boyd, Yongjin Lee, Berend Smit
Read original paper ↗ ·High-Efficiency Water-Splitting Solar Cells with Low Diffusion Resistance Corresponding to Halochromic Pigments Interfacing with ZrO2
ACS Sustainable Chemistry & Engineering · 2017
Yi‐Sheng Lai, Hsuan-Heng Lu, Yen‐Hsun Su
Read original paper ↗ ·Machine Learning Approach for Prediction and Understanding of Glass-Forming Ability
The Journal of Physical Chemistry Letters · 2017
Yitao Sun, H. Y. Bai, M. Z. Li, Weihua Wang
Read original paper ↗ ·Materials discovery and design using machine learning
Journal of Materiomics · 2017
Yue Liu, Tianlu Zhao, Wangwei Ju, Siqi Shi
Read original paper ↗ ·Data mining-aided materials discovery and optimization
Journal of Materiomics · 2017
Wencong Lu, Ruijuan Xiao, Jiong Yang, Hong Li, Wenqing Zhang
Read original paper ↗ ·Prediction of Ternary Liquidus Temperatures by Statistical Modeling of Binary and Ternary Ag–Al–Sn–Zn Systems
ACS Omega · 2017
AKIRA B. MIURA, Tsukasa Hokimoto, Masanori Nagao, Takashi Yanase, Toshihiro Shimada, Kiyoharu Tadanaga
Read original paper ↗ ·Machine-learned and codified synthesis parameters of oxide materials
Scientific Data · 2017
Edward Kim, Kevin J. Huang, Alex Tomala, Sara Matthews, Emma Strubell, Adam M. Saunders, Andrew McCallum, Elsa Olivetti
Read original paper ↗ ·Artificial intelligence for breast cancer screening: Opportunity or hype?
The Breast · 2017
Nehmat Houssami, Christoph I. Lee, Diana S.M. Buist, Dacheng Tao
Read original paper ↗ ·Interpretation of Quantitative Structure–Activity Relationship Models: Past, Present, and Future
Journal of Chemical Information and Modeling · 2017
Павел Геннадьевич Полищук
Read original paper ↗ ·