Papers citing Anthropogenic biases in chemical reaction data hinder exploratory inorganic synthesis
Progress and prospects for accelerating materials science with automated and autonomous workflows
Chemical Science · 2019
Helge Sören Stein, John M. Gregoire
Read original paper ↗ ·‘Ring Breaker’: Assessing Synthetic Accessibility of the Ring System Chemical Space
ChemRxiv · 2019
Amol Thakkar, Nidhal Selmi, Jean‐Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum
Read original paper ↗ ·‘Ring Breaker’: Assessing Synthetic Accessibility of the Ring System Chemical Space
ChemRxiv · 2019
Amol Thakkar, Nidhal Selmi, Jean‐Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum
Read original paper ↗ ·Notizen aus der Chemie
Nachrichten aus der Chemie · 2019
Guillaume Delaittre, Johanna Heine, Ullrich Jahn, Stefan Knecht, Hajo Kries, Björn Meermann, Andreas Schnepf, Erik Strub, Carl Christoph Tzschucke
Read original paper ↗ ·AI-assisted synthesis prediction
Drug Discovery Today Technologies · 2019
Simon Johansson, Amol Thakkar, Thierry Kogej, Esben Jannik Bjerrum, Samuel Genheden, Tomas Bastys, Christos C. Kannas, Alexander Schliep, Hongming Chen, Ola Engkvist
Read original paper ↗ ·The good, the bad, and the ugly in chemical and biological data for machine learning
Drug Discovery Today Technologies · 2019
Tiago Rodrigues
Read original paper ↗ ·High-Throughput Experimentation and Catalyst Informatics for Oxidative Coupling of Methane
ACS Catalysis · 2019
Thanh Nhat Nguyen, Thuy Phuong Nhat Tran, Ken Takimoto, Ashutosh Thakur, Shun Nishimura, Junya Ohyama, Itsuki Miyazato, Lauren Takahashi, Jun Fujima, KEISUKE G. TAKAHASHI, Toshiaki Taniike
Read original paper ↗ ·Machine learning the ropes: principles, applications and directions in synthetic chemistry
Chemical Society Reviews · 2020
Felix Strieth‐Kalthoff, Frederik Sandfort, Marwin Segler, Frank Glorius
Read original paper ↗ ·Predicting the Effect of Chemical Factors on the pH of Crystallisation Trials
SSRN Electronic Journal · 2020
Julie C. Wilson, Marko Ristić, Jobie Kirkwood, David Hargreaves, Janet M. Newman
Read original paper ↗ ·Selective metathesis synthesis of MgCr 2 S 4 by control of thermodynamic driving forces
Materials Horizons · 2020
AKIRA B. MIURA, Hiroaki Ito, Christopher J. Bartel, Wenhao Q. Sun, Nataly Carolina Rosero‐Navarro, Kiyoharu Tadanaga, Hiroko Nakata, Kazuhiko Maeda, Gerbrand Ceder
Read original paper ↗ ·A Critical Review of Machine Learning of Energy Materials
Advanced Energy Materials · 2020
Chi Chen, Yunxing Zuo, Weike Ye, Xiangguo Li, Zhi Deng, Shyue Ping Ong
Read original paper ↗ ·A Crystallization Robot for Generating True Random Numbers Based on Stochastic Chemical Processes
Matter · 2020
Edward C. Lee, Juan Manuel Parrilla Gutiérrez, Alon Henson, Euan K. Brechin, Leroy Cronin
Read original paper ↗ ·Successes and Opportunities for Discovery of Metal Oxide Photoanodes for Solar Fuels Generators
ACS Energy Letters · 2020
Lan Zhou, Aniketa Shinde, Dan Guevarra, Joel A. Haber, Kristin Aslaug Persson, Jeffrey B. Neaton, John M. Gregoire
Read original paper ↗ ·Synthetically Accessible Virtual Inventory (SAVI)
ChemRxiv · 2020
Hitesh Patel, Wolf Dietrich Ihlenfeldt, Philip Neville Judson, Yurii S. Moroz, Yuri Pevzner, Megan L. Peach, Nadya I. Tarasova, Marc C. Nicklaus
Read original paper ↗ ·Synthetically Accessible Virtual Inventory (SAVI)
ChemRxiv · 2020
Hitesh Patel, Wolf Dietrich Ihlenfeldt, Philip Neville Judson, Yurii S. Moroz, Yuri Pevzner, Megan L. Peach, Nadya I. Tarasova, Marc C. Nicklaus
Read original paper ↗ ·“Ring Breaker”: Neural Network Driven Synthesis Prediction of the Ring System Chemical Space
Journal of Medicinal Chemistry · 2020
Amol Thakkar, Nidhal Selmi, Jean‐Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum
Read original paper ↗ ·Can Machines “Learn” Halide Perovskite Crystal Formation without Accurate Physicochemical Features?
The Journal of Physical Chemistry C · 2020
Ian M. Pendleton, Mary Kathleen Caucci, Michael Tynes, Aaron Dharna, Mansoor Ani Najeeb, Zhi Li, Emory M. Chan, Alexander J. Norquist, Joshua Schrier
Read original paper ↗ ·Predicting the Effect of Chemical Factors on the pH of Crystallization Trials
iScience · 2020
Julie C. Wilson, Marko Ristić, Jobie Kirkwood, David Hargreaves, Janet M. Newman
Read original paper ↗ ·Regression Enrichment Surfaces: a Simple Analysis Technique for Virtual Drug Screening Models
arXiv (Cornell University) · 2020
Austin Clyde, Xiaotian Duan, Rick L. Stevens
Read original paper ↗ ·Twenty years of exceptional success: The molecular education and research consortium in undergraduate computational chemistry ( MERCURY )
International Journal of Quantum Chemistry · 2020
George C. Shields
Read original paper ↗ ·Robot-Accelerated Perovskite Investigation and Discovery
Chemistry of Materials · 2020
Zhi Li, Mansoor Ani Najeeb, Liana Alves, Alyssa Sherman, Venkateswaran Shekar, Peter L. Cruz Parrilla, Ian M. Pendleton, Wesley Wang, Philip W. Nega, Matthias Zeller, Joshua Schrier, Alexander J. Norquist, Emory M. Chan
Read original paper ↗ ·Watch the colors: or about qualitative thinking in chemistry
Foundations of Chemistry · 2020
Wojciech Grochala
Read original paper ↗ ·Scientific AI in materials science: a path to a sustainable and scalable paradigm
Machine Learning Science and Technology · 2020
Brian DeCost, Jason R. Hattrick-Simpers, Zachary Trautt, Aaron Gilad Kusne, Eva M. Campo, ML Green
Read original paper ↗ ·Big-Data Science in Porous Materials: Materials Genomics and Machine Learning
Chemical Reviews · 2020
Kevin Maik Jablonka, Daniele Ongari, Seyed Mohamad Moosavi, Berend Smit
Read original paper ↗ ·2020 roadmap on solid-state batteries
Journal of Physics Energy · 2020
Mauro Pasta, David E.J. Armstrong, Zachary Lee Brown, Junfu Bu, Martin R. Castell, Peiyu Chen, Alan C.F. Cocks, Serena A. Cussen, Edmund J. Cussen, Ed Darnbrough, V.S. Deshpande, Christopher Doerrer, Matthew Stephen Dyer, Hany El‐Shinawi, Norman Andrew Fleck, Patrick S. Grant, Georgina L. Gregory, Chris R. M. Grovenor, Laurence J. Hardwick, John T. S. Irvine, Hyeon Jeong Lee, Guanchen Li, Emanuela Liberti, Innes McClelland, Charles William Monroe, Peter D. Nellist, Paul Robert Shearing, Elvis Shoko, Weixin Song, Dominic Spencer-Jolly, Christopher Ian Thomas, Stephen J. Turrell, Mihkel Vestli, Charlotte K. Williams, Yundong Zhou, Peter George Bruce
Read original paper ↗ ·Understanding the diversity of the metal-organic framework ecosystem
Nature Communications · 2020
Seyed Mohamad Moosavi, Aditya Nandy, Kevin Maik Jablonka, Daniele Ongari, Jon Paul Janet, Peter G. Boyd, Yongjin Lee, Berend Smit, Heather J. Kulik
Read original paper ↗ ·Similarity of Precursors in Solid-State Synthesis as Text-Mined from Scientific Literature
Chemistry of Materials · 2020
Tanjin He, Wenhao Q. Sun, Haoyan Huo, Olga Kononova, Ziqin Rong, Vahe Tshitoyan, Tiago Botari, Gerbrand Ceder
Read original paper ↗ ·Machine-learned metrics for predicting the likelihood of success in materials discovery
npj Computational Materials · 2020
Yoolhee Kim, Edward Kim, Erin Antono, Bryce Meredig, Julia Ling
Read original paper ↗ ·Molecular Machine Learning: The Future of Synthetic Chemistry?
Angewandte Chemie International Edition · 2020
Philipp Miro Pflüger, Frank Glorius
Read original paper ↗ ·Molekulares maschinelles Lernen: Die Zukunft der Synthesechemie?
Angewandte Chemie · 2020
Philipp Miro Pflüger, Frank Glorius
Read original paper ↗ ·Sequential pairwise reactions dictate phase evolution in the solid-state synthesis of multicomponent ceramics
arXiv (Cornell University) · 2020
AKIRA B. MIURA, Christopher J. Bartel, Yusuke Goto, Yoshikazu Mizuguchi, Chikako Moriyoshi, Yoshihiro Kuroiwa, Yongming Wang, Toshie Yaguchi, Manabu Shirai, Masanori Nagao, Nataly Carolina Rosero‐Navarro, Kiyoharu Tadanaga, Gerbrand Ceder, Wenhao Q. Sun
Read original paper ↗ ·Adaptive Optimization of Chemical Reactions with Minimal Experimental Information
Cell Reports Physical Science · 2020
Daniel Reker, Emily A. Hoyt, Gonçalo J. L. Bernardes, Tiago Rodrigues
Read original paper ↗ ·Artificial intelligence and automation in computer aided synthesis planning
Reaction Chemistry & Engineering · 2020
Amol Thakkar, Simon Johansson, Kjell Jorner, David Buttar, Jean‐Louis Reymond, Ola Engkvist
Read original paper ↗ ·The Role of Machine Learning in the Understanding and Design of Materials
Journal of the American Chemical Society · 2020
Seyed Mohamad Moosavi, Kevin Maik Jablonka, Berend Smit
Read original paper ↗ ·SAVI, in silico generation of billions of easily synthesizable compounds through expert-system type rules
Scientific Data · 2020
Hitesh Patel, Wolf Dietrich Ihlenfeldt, Philip Neville Judson, Yurii S. Moroz, Yuri Pevzner, Megan L. Peach, Victorien Delannée, Nadya I. Tarasova, Marc C. Nicklaus
Read original paper ↗ ·COVID-19 research risks ignoring important host genes due to pre-established research patterns
eLife · 2020
Thomas Stoeger, Luı́s A. Nunes Amaral
Read original paper ↗ ·Mechanistic insight of KBiQ 2 (Q = S, Se) using panoramic synthesis towards synthesis-by-design
Chemical Science · 2020
Rebecca McClain, Christos D. Malliakas, Jiahong Shen, Jiangang He, Chris M. Wolverton, Gabriela B. González, Mercouri G. Kanatzidis
Read original paper ↗ ·Optimization of the Bulk Heterojunction of All-Small-Molecule Organic Photovoltaics Using Design of Experiment and Machine Learning Approaches
ACS Applied Materials & Interfaces · 2020
Aaron Kirkey, Erik J. Luber, Bing Cao, Brian C. Olsen, Jillian M. Buriak
Read original paper ↗ ·Small Data Machine Learning: Classification and Prediction of Poly(ethylene terephthalate) Stabilizers Using Molecular Descriptors
ACS Applied Polymer Materials · 2020
Aaron L. Liu, Rahul Venkatesh, Michael McBride, Elsa Reichmanis, J. Carson Meredith, Martha A. Grover
Read original paper ↗ ·Protein storytelling through physics
Science · 2020
Emiliano Brini, Carlos L. Simmerling, Ken A. Dill
Read original paper ↗ ·Data-driven materials research enabled by natural language processing and information extraction
Applied Physics Reviews · 2020
Elsa Olivetti, Jacqueline M. Cole, Edward Kim, Olga Kononova, Gerbrand Ceder, T. Yong-Jin Han, Anna M. Hiszpanski
Read original paper ↗ ·Artificial Intelligence: Unpacking Political, Rhetorical, and Security Factors
Advanced sciences and technologies for security applications · 2021
Margaret E. Kosal
Read original paper ↗ ·Future Possibilities
Springer eBooks · 2021
John B. Bremner
Read original paper ↗ ·In silico protein science: from sequence to network
Venue not supplied by source · 2021
Miguel Correa Marrero
Read original paper ↗ ·Machine learning to tame divergent density functional approximations: a new path to consensus materials design principles
Chemical Science · 2021
Chenru Duan, Shuxin Chen, Michael G. Taylor, Fang Liu, Heather J. Kulik
Read original paper ↗ ·Learning Catalyst Design Based on Bias-Free Data Set for Oxidative Coupling of Methane
ACS Catalysis · 2021
Thanh Nhat Nguyen, Sunao Nakanowatari, Thuy Phuong Nhat Tran, Ashutosh Thakur, Lauren Takahashi, KEISUKE G. TAKAHASHI, Toshiaki Taniike
Read original paper ↗ ·Navigating Transition-Metal Chemical Space: Artificial Intelligence for First-Principles Design
Accounts of Chemical Research · 2021
Jon Paul Janet, Chenru Duan, Aditya Nandy, Fang Liu, Heather J. Kulik
Read original paper ↗ ·Opportunities and challenges of text mining in materials research
iScience · 2021
Olga Kononova, Tanjin He, Haoyan Huo, Amalie Trewartha, Elsa Olivetti, Gerbrand Ceder
Read original paper ↗ ·Scaffold Embeddings: Learning the Structure Spanned by Chemical Fragments, Scaffolds and Compounds
arXiv (Cornell University) · 2021
Austin Clyde, Arvind Ramanathan, Rick L. Stevens
Read original paper ↗ ·Quantitative interpretation explains machine learning models for chemical reaction prediction and uncovers bias
Nature Communications · 2021
Dávid Péter Kovács, William McCorkindale, Alpha A. Lee
Read original paper ↗ ·