Zobrazeno 1 - 10
of 1 595
pro vyhledávání: '"Laino P"'
Spectroscopic techniques are essential tools for determining the structure of molecules. Different spectroscopic techniques, such as Nuclear magnetic resonance (NMR), Infrared spectroscopy, and Mass Spectrometry, provide insight into the molecular st
Externí odkaz:
http://arxiv.org/abs/2407.17492
Autor:
Alexeev, Yuri, Amsler, Maximilian, Baity, Paul, Barroca, Marco Antonio, Bassini, Sanzio, Battelle, Torey, Camps, Daan, Casanova, David, Choi, Young Jai, Chong, Frederic T., Chung, Charles, Codella, Chris, Corcoles, Antonio D., Cruise, James, Di Meglio, Alberto, Dubois, Jonathan, Duran, Ivan, Eckl, Thomas, Economou, Sophia, Eidenbenz, Stephan, Elmegreen, Bruce, Fare, Clyde, Faro, Ismael, Fernández, Cristina Sanz, Ferreira, Rodrigo Neumann Barros, Fuji, Keisuke, Fuller, Bryce, Gagliardi, Laura, Galli, Giulia, Glick, Jennifer R., Gobbi, Isacco, Gokhale, Pranav, Gonzalez, Salvador de la Puente, Greiner, Johannes, Gropp, Bill, Grossi, Michele, Gull, Emanuel, Healy, Burns, Huang, Benchen, Humble, Travis S., Ito, Nobuyasu, Izmaylov, Artur F., Javadi-Abhari, Ali, Jennewein, Douglas, Jha, Shantenu, Jiang, Liang, Jones, Barbara, de Jong, Wibe Albert, Jurcevic, Petar, Kirby, William, Kister, Stefan, Kitagawa, Masahiro, Klassen, Joel, Klymko, Katherine, Koh, Kwangwon, Kondo, Masaaki, Kurkcuoglu, Doga Murat, Kurowski, Krzysztof, Laino, Teodoro, Landfield, Ryan, Leininger, Matt, Leyton-Ortega, Vicente, Li, Ang, Lin, Meifeng, Liu, Junyu, Lorente, Nicolas, Luckow, Andre, Martiel, Simon, Martin-Fernandez, Francisco, Martonosi, Margaret, Marvinney, Claire, Medina, Arcesio Castaneda, Merten, Dirk, Mezzacapo, Antonio, Michielsen, Kristel, Mitra, Abhishek, Mittal, Tushar, Moon, Kyungsun, Moore, Joel, Motta, Mario, Na, Young-Hye, Nam, Yunseong, Narang, Prineha, Ohnishi, Yu-ya, Ottaviani, Daniele, Otten, Matthew, Pakin, Scott, Pascuzzi, Vincent R., Penault, Ed, Piontek, Tomasz, Pitera, Jed, Rall, Patrick, Ravi, Gokul Subramanian, Robertson, Niall, Rossi, Matteo, Rydlichowski, Piotr, Ryu, Hoon, Samsonidze, Georgy, Sato, Mitsuhisa, Saurabh, Nishant, Sharma, Vidushi, Sharma, Kunal, Shin, Soyoung, Slessman, George, Steiner, Mathias, Sitdikov, Iskandar, Suh, In-Saeng, Switzer, Eric, Tang, Wei, Thompson, Joel, Todo, Synge, Tran, Minh, Trenev, Dimitar, Trott, Christian, Tseng, Huan-Hsin, Tureci, Esin, Valinas, David García, Vallecorsa, Sofia, Wever, Christopher, Wojciechowski, Konrad, Wu, Xiaodi, Yoo, Shinjae, Yoshioka, Nobuyuki, Yu, Victor Wen-zhe, Yunoki, Seiji, Zhuk, Sergiy, Zubarev, Dmitry
Publikováno v:
Future Generation Computer Systems, Volume 160, November 2024, Pages 666-710
Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of existing high-performance supercomputing centers, consuming much of the
Externí odkaz:
http://arxiv.org/abs/2312.09733
Polymers are candidate materials for a wide range of sustainability applications such as carbon capture and energy storage. However, computational polymer discovery lacks automated analysis of reaction pathways and stability assessment through retro-
Externí odkaz:
http://arxiv.org/abs/2310.11423
Publikováno v:
Drug Development Supported by Informatics, 2024
The success of language models, especially transformer-based architectures, has trickled into other domains giving rise to "scientific language models" that operate on small molecules, proteins or polymers. In chemistry, language models contribute to
Externí odkaz:
http://arxiv.org/abs/2309.16235
Publikováno v:
Communications Chemistry, Vol 7, Iss 1, Pp 1-11 (2024)
Abstract The application of machine learning models in chemistry has made remarkable strides in recent years. While analytical chemistry has received considerable interest from machine learning practitioners, its adoption into everyday use remains li
Externí odkaz:
https://doaj.org/article/711d178e743248f4920875e7b1d37f85
Autor:
Fariba Esperouz, Domenico Ciavarella, Andrea Santarelli, Mauro Lorusso, Lorenzo Lo Muzio, Luigi Laino, Lucio Lo Russo
Publikováno v:
Oral, Vol 4, Iss 3, Pp 293-302 (2024)
(1) Background: Head and neck cancer (HNC) is a major public health challenge worldwide, with oral squamous cell carcinoma (OSCC) being the predominant form. Despite advances in treatment, OSCC remains a major cause of morbidity and mortality due to
Externí odkaz:
https://doaj.org/article/d963707dbb694419a0ffc52cab7021c4
Publikováno v:
npj Computational Materials, Vol 10, Iss 1, Pp 1-10 (2024)
Abstract Polymers are candidate materials for a wide range of sustainability applications such as carbon capture and energy storage. However, computational polymer discovery lacks automated analysis of reaction pathways and stability assessment throu
Externí odkaz:
https://doaj.org/article/3939f847f25e4e098ba0239f2bce23e3
Autor:
Christofidellis, Dimitrios, Giannone, Giorgio, Born, Jannis, Winther, Ole, Laino, Teodoro, Manica, Matteo
The recent advances in neural language models have also been successfully applied to the field of chemistry, offering generative solutions for classical problems in molecular design and synthesis planning. These new methods have the potential to fuel
Externí odkaz:
http://arxiv.org/abs/2301.12586
Autor:
Gabriela de Lima Menezes, Katyanna Sales Bezerra, Jonas Ivan Nobre Oliveira, John Fontenele Araújo, Douglas Soares Galvão, Roosevelt Alves da Silva, Marielena Vogel Saivish, Umberto Laino Fulco
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-17 (2024)
Abstract Melatonin receptors MT1 and MT2 are G protein-coupled receptors that mediate the effects of melatonin, a hormone involved in circadian rhythms and other physiological functions. Understanding the molecular interactions between these receptor
Externí odkaz:
https://doaj.org/article/183fdf4a7af84d7db93bbad3d7253ff8
Autor:
Ohana Leticia Tavares da Silva, Maria Karolaynne da Silva, Joao Firmino Rodrigues-Neto, Joao Paulo Matos Santos Lima, Vinicius Manzoni, Shopnil Akash, Umberto Laino Fulco, Mohammed Bourhia, Turki M. Dawoud, Hiba-Allah Nafidi, Baye Sitotaw, Shahina Akter, Jonas Ivan Nobre Oliveira
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-24 (2024)
Abstract Yellow fever outbreaks are prevalent, particularly in endemic regions. Given the lack of an established treatment for this disease, significant attention has been directed toward managing this arbovirus. In response, we developed a multiepit
Externí odkaz:
https://doaj.org/article/0bc4185cfbd6450a99fca3bfaa6b358f