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| 1 | Active learning for accelerated design of layered materials显示文摘Hetero-structures made from vertically stacked monolayers of transition metal dichalcogenides hold great potential for optoelectronic and thermoelectric devices.Discovery of the optimal layered material for specific applications necessitates the estimation of key material properties,such as electronic band structure and thermal transport coefficients.However,screening of material properties via brute force ab initio calculations of the entire material structure space exceeds the limits of current computing resources.Moreover,the functional dependence of material properties on the structures is often complicated,making simplistic statistical procedures for prediction difficult to employ without large amounts of data collection.Here,we present a Gaussian process regression model,which predicts material properties of an input hetero-structure,as well as an active learning model based on Bayesian optimization,which can efficiently discover the optimal hetero-structure using a minimal number of ab initio calculations.The electronic band gap,conduction/valence band dispersions,and thermoelectric performance are used as representative material properties for prediction and optimization.The Materials Project platform is used for electronic structure computation,while the BoltzTraP code is used to compute thermoelectric properties.Bayesian optimization is shown to significantly reduce the computational cost of discovering the optimal structure when compared with finding an optimal structure by building a regression model to predict material properties.The models can be used for predictions with respect to any material property and our software,including data preparation code based on the Python Materials Genomics(PyMatGen)library as well as python-based machine learning code,is available open source. | Lindsay Bassman Pankaj Rajak Rajiv K.Kalia Aiichiro Nakano Fei Sha Jifeng Sun David J.Singh Muratahan Aykol Patrick Huck Kristin Persson Priya Vashishta | 2018 | npj Computational Materials2018，，1： | 10 |
| 2 | Alteration of foliarflavonoid chemistry induced by enhanced UV-B radia- tion in field grown Pinus ponderosa, Quercus rubraand Pseudotsuga menziesii显示文摘 | Jeffrey M Wanen J H Bassman D | 2002 | Photochem Photobio2002，66，： | 1 |
| 3 | Improved classification of ancmias by MCV and PDW 显示文摘 | Bassman J D Wiliams L J Gardner F H | 1983 | Am J Clin path1983，80，3： | 1 |
| 4 | Long term exposure to enhanced UV-B radiation is not detri- mental to growth and photosynthesis in Douglas-fir 显示文摘 | BASSMAN JH EDWARD GE ROB- BERECHT R | 2002 | New Phytologist2002，154，1： | 1 |
| 5 | Gas exchange characteristics of Populus trichocarpa, Populus deltoids and Populus tt4chocarpa x P deltoids clone显示文摘 | Bassman J B Zwier J C | 1991 | Tree Physiology1991，8，： | 1 |
| 6 | Influence of two site preparation treatments on ecophysiology of planted Picea engelmanni×glauca seedlings显示文摘 | Bassman J H 1989 | 1989 | Canadian Journal of Forest Research1989，19，： | 1 |
| 7 | Gas ex- changes characteristics of Populustrichocarpa, Populus deltoids and Pop- ulus trichocarpa x Populus deltoids clone 显示文摘 | BASSMAN JB ZWIER JC | 1991 | Tree Physiol1991，8，： | 1 |
| 8 | Gas exchange characteristics of Populus trichocarpa, Populus deltoids and Populus tricho- carpaXP, deltoids clone 显示文摘 | Bassman J Zwier J C | 1991 | Tree Physiology1991，8，1： | 1 |
| 9 | ImProved classification of anemias by MCV and RDW 显示文摘 | Bassman JD Glimr PR Frank HG | 1983 | Am J clinpathol1983，80，： | 1 |
| 10 | Improved classification of anemias by MCV and RDW显示文摘 | Bassman JD Glimer PR FrankHG | 1983 | Am J Clinpathol1983，80，3： | 1 |
| 11 | hnproved classification of anemias by MCV and RDW显示文摘 | Bassman JD Glimr PR Frank HG | 1983 | Am J clinpathol1983，80，： | 1 |
| 12 | Gas exchanges characteristics ofPopulus trichocarpa,Populus deltoids and Populus tricho-carpa×Populus deltoids clone显示文摘 | Bassman J B Zwier J C | 1991 | Tree Physiol1991，8，： | 1 |
| 13 | Ecosystem consequences of enhanced solar ultravi- olet radiation : secondary plant metabolites as mediators of multiple trophic interactions in terrestrial plant communities 显示文摘 | BASSMAN J H | 2004 | Photochemistry and Photobiology2004，79，5： | 1 |
| 14 | Use of azoxymethane-induced foci of aberrant crypts in rat colon to identify potential cancer chemopreventive agents显示文摘 | PEBEIBA M A BABNES L H BASSMAN V L et el | 1994 | Carvino Qenesis1994，15，5： | 1 |
| 15 | Development of a recovered recrystallized muhilayered microstructure in Al alloys by accumulative roll bonding 显示文摘 | QUADIR M Z BUHAMAD O A BASSMAN L | 2007 | Acta Materialia2007，55，16： | 1 |
| 16 | Development of a recovered/recrystallized multilayered microstructure in A1 alloys by accumulative roll bonding 显示文摘 | QUADIR M Z AL-BUHAMAD O BASSMAN L FERRY M | 2007 | Acta Mater2007，55，： | 1 |
| 17 | Improved classification of anemias by MCV and RDW显示文摘 | Bassman JD Glimr PR Frank HG | | 0，，： | 1 |
| 18 | Gas Exchange Characteristics of Populous Trichocarpa,Populous Deltoids and Populous Trichocarpa X P Deltoids Clone 显示文摘 | Bassman J Zwier J C | 1991 | Tree Physiology1991，8，： | 1 |
| 19 | Long - term exposure to enhanced UV - B radiation is not detrimental to growth and photosynthes is in Douglas - fir显示文摘 | Bassman J H Edwards G E Robberecht R | 2002 | New Phytologist2002，154，： | 1 |
| 20 | Gas exchange characteristics of Populus trichocarpa, Populus deltoids and Populus trichocarpaxP, deltoidsclone显示文摘 | BASSMAN J ZWIER J C | 1991 | Tree Physiol1991，8，： | 1 |
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