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Artificial Intelligence in Chemistry and Materials Science

Collaborative robots using computer vision applications in a chemical laboratory

Aleksei V. Meshkov, Veronika Yu. Yurova, Timur A. Aliev, Vladimir V. Potapov, Maria D. Rudakova, Artem P. Ageev, Ekaterina V. Skorb

Deep machine learning for STEM image analysis

Anna V. Nartova, Andrey V. Matveev, Larisa M. Kovtunova, Aleksey G. Okunev

Towards accurate machine learning predictions of properties of the P–O bond cleaving in ATP upon enzymatic hydrolysis

Igor V. Polyakov, Kirill D. Miroshnichenko, Tatiana I. Mulashkina, Alexander A. Moskovsky, Ekaterina I. Marchenko, Maria G. Khrenova

Machine learning-enabled prediction of ecotoxicity (EC50) of diverse organic compounds via infrared spectroscopy

Maksim Yu. Sidorov, Mikhail E. Gasanov, Artur A. Dzeranov, Lyubov S. Bondarenko, Anastasiya P. Kiryushina, Vera A. Terekhova, Gulzhian I. Dzhardimalieva, Kamila A. Kydralieva

High-throughput screening of gold nanoparticle synthesis parameters in droplet microfluidics

Nikita V. Egil, Alexander D. Zagrebaev, Pavel V. Medvedev, Alexander A. Alexandrov, Anton P. Bagliy, Sergey V. Chapek, Alexander A. Guda, Alexander V. Soldatov

Contrastive representation learning for spectroscopy data analysis

Artem P. Vorozhtsov, Polina V. Kitina

Towards machine learning prediction of the fluorescent protein absorption spectra

Roman A. Stepanyuk, Igor V. Polyakov, Anna M. Kulakova, Ekaterina I. Marchenko, Maria G. Khrenova

On evaluating the possibility of synthesizing virtually designed polymers

Sergey V. Trepalin, Pavel V. Komarov, Andrey A. Knizhnik, Denis B. Shirabaykin, Alexander S. Sinitsa, Boris V. Potapkin

Molecular dynamics simulation of the formation of carbon structures during carbon vapor deposition on Ni substrate

Vitaliy O. Ryabov, Vladimir A. Andryushchenko, Dmitriy S. Gluzdov

 

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