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Machine learning-guided strategies for reaction conditions design and optimization [PDF]

Beilstein Journal of Organic Chemistry
This review surveys the recent advances and challenges in predicting and optimizing reaction conditions using machine learning techniques. The paper emphasizes the importance of acquiring and processing large and diverse datasets of chemical reactions ...
Lung-Yi Chen, Yi-Pei Li
doaj   +2 more sources

Recommending reaction conditions with label ranking. [PDF]

Chem Sci
Label ranking is introduced as a conceptually new means for prioritizing experiments. Their simplicity, ease of application, and the use of ranking aggregation facilitate their ability to make accurate predictions with small datasets.
Shim E, Tewari A, Cernak T, Zimmerman PM.   +3 more
europepmc   +3 more sources

(-)-SCLAREOL CONVERSION IN RITTER'S REACTION CONDITIONS [PDF]

Chemistry Journal of Moldova: General, Industrial and Ecological Chemistry, 2012
The main products of sclareol (1) Ritter’s reaction in mild conditions are (8R,13R)-Labd-14(15)-en-8,13-diacetamide (2) (8R,13S)-Labd-14(15)-en-8,13-diacetamide (3) stereoisomeric on C13 atom and having unrearranged native diol skeleton.
S. Kovalskaya, N. Kozlov, A. Aricu, V. Kulcitki, N. Ungur   +4 more
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Conditioned emotional reactions. [PDF]

American Psychologist, 1920
If the theory advanced by Watson and Morgan (in 'Emotional Reactions and Psychological Experimentation,' American Journal of Psychology, April, 1917, Vol. 28, pp. 163-174) to the effect that in infancy the original emotional reaction patterns are few, consisting so far as observed of fear, rage and love, then there must be some simple method by means ...
Watson, J., Rayner, R.
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Key technology of HX-NGS adsorption for treating organic matter in orchid carbon wastewater

Water Science and Technology, 2023
In this article, COD, volatile phenol and ammonia nitrogen concentrations of the wastewater from semicarbon are reported as 38,000; 6,400 and 5,700 mg/L, respectively.
Huan-Xi Wang, Xiao-Long Cai, Jun-Feng Wen, Lei Guo, Jing-Wen Huang, Yun-Hua Xu   +5 more
doaj   +1 more source

Research progress on photothermal catalytic CO2 reduction to formic acid

Meitan xuebao, 2023
CO2 utilization as resource is an indispensable part to achieve the goal of “carbon peaking and carbon neutrality”. Catalytic conversion of CO2 to formic acid is an effective and most atomic economically viable route.
Huimin GAO, Jieying JING, Wenying LI
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High-throughput materials screening algorithm based on first-principles density functional theory and artificial neural network for high-entropy alloys

Scientific Reports, 2022
This work introduced the high-throughput phase prediction of PtPd-based high-entropy alloys via the algorithm based on a combined Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) and artificial neural network (ANN) technique.
Meena Rittiruam, Jakapob Noppakhun, Sorawee Setasuban, Nuttanon Aumnongpho, Attachai Sriwattana, Suphawich Boonchuay, Tinnakorn Saelee, Chanthip Wangphon, Annop Ektarawong, Patchanee Chammingkwan, Toshiaki Taniike, Supareak Praserthdam, Piyasan Praserthdam   +12 more
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Coadsorption Interfered CO Oxidation over Atomically Dispersed Au on h-BN

Molecules, 2022
Similar to the metal centers in biocatalysis and homogeneous catalysis, the metal species in single atom catalysts (SACs) are charged, atomically dispersed and stabilized by support and substrate. The reaction condition dependent catalytic performance of
Xin Liu, Xin Zhang, Changgong Meng
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Use of Recycled Polyethylene in Asphalt Mixture

Selected Scientific Papers: Journal of Civil Engineering, 2023
Plastics and plastic products have become part of our lives extremely quickly. Although, they make our lives easier in many aspects, at the end of their useful life, especially thanks to the thoughtless actions of people, they are becoming a serious ...
Kovács Róbert, Lukáčová Eva, Czímerová Adriana, Csölle Marcela, Mandula Ján   +4 more
doaj   +1 more source

Generic Interpretable Reaction Condition Predictions with Open Reaction Condition Datasets and Unsupervised Learning of Reaction Center

Research, 2023
Effective synthesis planning powered by deep learning (DL) can significantly accelerate the discovery of new drugs and materials. However, most DL-assisted synthesis planning methods offer either none or very limited capability to recommend suitable reaction conditions (RCs) for their reaction predictions.
Xiaorui Wang, Chang-Yu Hsieh, Xiaodan Yin, Jike Wang, Yuquan Li, Yafeng Deng, Dejun Jiang, Zhenxing Wu, Hongyan Du, Hongming Chen, Yun Li, Huanxiang Liu, Yuwei Wang, Pei Luo, Tingjun Hou, Xiaojun Yao   +15 more
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