Data-driven strategies for accelerated materials design
R Pollice, G dos Passos Gomes… - Accounts of Chemical …, 2021 - ACS Publications
Conspectus The ongoing revolution of the natural sciences by the advent of machine
learning and artificial intelligence sparked significant interest in the material science …
learning and artificial intelligence sparked significant interest in the material science …
Human-and machine-centred designs of molecules and materials for sustainability and decarbonization
Breakthroughs in molecular and materials discovery require meaningful outliers to be
identified in existing trends. As knowledge accumulates, the inherent bias of human intuition …
identified in existing trends. As knowledge accumulates, the inherent bias of human intuition …
Machine learning and molecular dynamics simulation-assisted evolutionary design and discovery pipeline to screen efficient small molecule acceptors for PTB7-Th …
Organic solar cells are the most promising candidates for future commercialization. This goal
can be quickly achieved by designing new materials and predicting their performance …
can be quickly achieved by designing new materials and predicting their performance …
Machine learning for high performance organic solar cells: current scenario and future prospects
A Mahmood, JL Wang - Energy & environmental science, 2021 - pubs.rsc.org
Machine learning (ML) is a field of computer science that uses algorithms and techniques for
automating solutions to complex problems that are hard to program using conventional …
automating solutions to complex problems that are hard to program using conventional …
Machine learning in materials science
Traditional methods of discovering new materials, such as the empirical trial and error
method and the density functional theory (DFT)‐based method, are unable to keep pace …
method and the density functional theory (DFT)‐based method, are unable to keep pace …
Inverse molecular design using machine learning: Generative models for matter engineering
B Sanchez-Lengeling, A Aspuru-Guzik - Science, 2018 - science.org
The discovery of new materials can bring enormous societal and technological progress. In
this context, exploring completely the large space of potential materials is computationally …
this context, exploring completely the large space of potential materials is computationally …
A time and resource efficient machine learning assisted design of non-fullerene small molecule acceptors for P3HT-based organic solar cells and green solvent …
A Mahmood, JL Wang - Journal of Materials Chemistry A, 2021 - pubs.rsc.org
The power conversion efficiency (PCE) of organic solar cells (OSCs) is increasing
continuously, however, commercialization is far from being achieved due to the very high …
continuously, however, commercialization is far from being achieved due to the very high …
Accelerating the discovery of materials for clean energy in the era of smart automation
The discovery and development of novel materials in the field of energy are essential to
accelerate the transition to a low-carbon economy. Bringing recent technological …
accelerate the transition to a low-carbon economy. Bringing recent technological …
Autonomous discovery in the chemical sciences part I: Progress
This two‐part Review examines how automation has contributed to different aspects of
discovery in the chemical sciences. In this first part, we describe a classification for …
discovery in the chemical sciences. In this first part, we describe a classification for …
Organic optoelectronic materials: mechanisms and applications
O Ostroverkhova - Chemical reviews, 2016 - ACS Publications
Organic (opto) electronic materials have received considerable attention due to their
applications in thin-film-transistors, light-emitting diodes, solar cells, sensors, photorefractive …
applications in thin-film-transistors, light-emitting diodes, solar cells, sensors, photorefractive …