Výsledky vyhledávání - "Computer Algorithms and Programming"

In silico toxicology: computational methods for the prediction of chemical toxicity Autor Raies, Arwa B., Bajic, Vladimir B.

“…Determining the toxicity of chemicals is necessary to identify their harmful effects on humans, animals, plants, or the environment. It is also one of the main…”
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Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case Autor Wieczór, Miłosz, Genna, Vito, Aranda, Juan, Badia, Rosa M., Gelpí, Josep Lluís, Gapsys, Vytautas, Groot, Bert L., Lindahl, Erik, Municoy, Martí, Hospital, Adam, Orozco, Modesto

“… This article is categorized under: Data Science > Computer Algorithms and Programming Data Science…”
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In silico toxicology: comprehensive benchmarking of multi‐label classification methods applied to chemical toxicity data Autor Raies, Arwa B., Bajic, Vladimir B.

“…One goal of toxicity testing, among others, is identifying harmful effects of chemicals. Given the high demand for toxicity tests, it is necessary to conduct…”
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Software update: The ORCA program system—Version 5.0 Autor Neese, Frank

“… > Computer Algorithms and Programming Software > Quantum Chemistry The article describes the features of version…”
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Ab initio computations of molecular systems by the auxiliary‐field quantum Monte Carlo method Autor Motta, Mario, Zhang, Shiwei

“…The auxiliary‐field quantum Monte Carlo (AFQMC) method provides a computational framework for solving the time‐independent Schrödinger equation in atoms,…”
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Efficient and enhanced sampling of drug‐like chemical space for virtual screening and molecular design using modern machine learning methods Autor Goel, Manan, Aggarwal, Rishal, Sridharan, Bhuvanesh, Pal, Pradeep Kumar, Priyakumar, U. Deva

“…Drug design involves the process of identifying and designing novel molecules that have desirable properties and bind well to a given target receptor…”
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The prospects of quantum computing in computational molecular biology Autor Outeiral, Carlos, Strahm, Martin, Shi, Jiye, Morris, Garrett M., Benjamin, Simon C., Deane, Charlotte M.

“…Quantum computers can in principle solve certain problems exponentially more quickly than their classical counterparts. We have not yet reached the advent of…”
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Next generation 3D pharmacophore modeling Autor Schaller, David, Šribar, Dora, Noonan, Theresa, Deng, Lihua, Nguyen, Trung Ngoc, Pach, Szymon, Machalz, David, Bermudez, Marcel, Wolber, Gerhard

“…3D pharmacophore models are three‐dimensional ensembles of chemically defined interactions of a ligand in its bioactive conformation. They represent an elegant…”
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Machine intelligence for chemical reaction space Autor Schwaller, Philippe, Vaucher, Alain C., Laplaza, Ruben, Bunne, Charlotte, Krause, Andreas, Corminboeuf, Clemence, Laino, Teodoro

“…Discovering new reactions, optimizing their performance, and extending the synthetically accessible chemical space are critical drivers for major technological…”
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Graph neural networks for conditional de novo drug design Autor Abate, Carlo, Decherchi, Sergio, Cavalli, Andrea

“…Drug design is costly in terms of resources and time. Generative deep learning techniques are using increasing amounts of biochemical data and computing power…”
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ChemTSv2 : Functional molecular design using de novo molecule generator Autor Ishida, Shoichi, Aasawat, Tanuj, Sumita, Masato, Katouda, Michio, Yoshizawa, Tatsuya, Yoshizoe, Kazuki, Tsuda, Koji, Terayama, Kei

“…Designing functional molecules is the prerogative of experts who have advanced knowledge and experience in their fields. To democratize automatic molecular…”
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Advances and challenges in deep generative models for de novo molecule generation Autor Xue, Dongyu, Gong, Yukang, Yang, Zhaoyi, Chuai, Guohui, Qu, Sheng, Shen, Aizong, Yu, Jing, Liu, Qi

“…The de novo molecule generation problem involves generating novel or modified molecular structures with desirable properties. Taking advantage of the great…”
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Machine learning and artificial neural network accelerated computational discoveries in materials science Autor Hong, Yang, Hou, Bo, Jiang, Hengle, Zhang, Jingchao

“…Artificial intelligence (AI) has been referred to as the “fourth paradigm of science,” and as part of a coherent toolbox of data‐driven approaches, machine…”
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A refinement of everyday thinking: the energetic span model for kinetic assessment of catalytic cycles Autor Kozuch, Sebastian

“…The energetic span model is a bridge connecting the kinetic outcome of experimental and theoretical catalysis. It proves the utility of working with Gibbs…”
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HEOM‐QUICK2: A general‐purpose simulator for fermionic many‐body open quantum systems—An update Autor Zhang, Daochi, Ye, Lyuzhou, Cao, Jiaan, Wang, Yao, Xu, Rui‐Xue, Zheng, Xiao, Yan, YiJing

“…Many‐body open quantum systems (OQSs) have a profound impact on various subdisciplines of physics, chemistry, and biology. Thus, the development of a computer…”
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From predicting to decision making: Reinforcement learning in biomedicine Autor Liu, Xuhan, Zhang, Jun, Hou, Zhonghuai, Yang, Yi Isaac, Gao, Yi Qin

“…Reinforcement learning (RL) is one important branch of artificial intelligence (AI), which intuitively imitates the learning style of human beings. It is…”
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Automating Data Extraction From Scientific Literature and General PDF Files Using Large Language Models and KNIME: An Application in Toxicology Autor Moreira‐Filho, José Teófilo, Ranganath, Dhruv, Tieghi, Ricardo S., Patton, Robert, Sutherland, Vicki, Schmitt, Charles, Rooney, Andrew A., Fostel, Jennifer, Walker, Vickie R., Saddler, Trey, Reif, David, Mansouri, Kamel, Kleinstreuer, Nicole

“…ABSTRACT The large and steadily increasing volume of scientific publications presents a challenge in accessing and utilizing data due to their unstructured…”
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DFTpy: An efficient and object‐oriented platform for orbital‐free DFT simulations Autor Shao, Xuecheng, Jiang, Kaili, Mi, Wenhui, Genova, Alessandro, Pavanello, Michele

“…In silico materials design is hampered by the computational complexity of Kohn–Sham DFT, which scales cubically with the system size. Owing to the development…”
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Gator: A Python‐driven program for spectroscopy simulations using correlated wave functions Autor Rehn, Dirk R., Rinkevicius, Zilvinas, Herbst, Michael F., Li, Xin, Scheurer, Maximilian, Brand, Manuel, Dempwolff, Adrian L., Brumboiu, Iulia E., Fransson, Thomas, Dreuw, Andreas, Norman, Patrick

“…The Gator program has been developed for computational spectroscopy and calculations of molecular properties using real and complex propagators at the…”
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The topology of fullerenes Autor Schwerdtfeger, Peter, Wirz, Lukas N, Avery, James

“…Fullerenes are carbon molecules that form polyhedral cages. Their bond structures are exactly the planar cubic graphs that have only pentagon and hexagon…”
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