Exploring chemical space — Generative models and their evaluation
Artificial Intelligence in the Life Sciences, 2023 Recent advances in the field of artificial intelligence, specifically regarding deep learning methods, have invigorated research into novel ways for the exploration of chemical space.
Martin Vogt
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Screening gas‐phase chemical kinetic models: Collision limit compliance and ultrafast timescales
, 2020 Detailed gas‐phase chemical kinetic models are widely used in combustion research, and many new mechanisms for different fuels and reacting conditions are developed each year.
Sarathy, S. Mani +7 more
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An intercomparison and evaluation of aircraft-derived and simulated CO from seven chemical transport models during the TRACE-P experiment [PDF]
, 2003 Four global scale and three regional scale chemical transport models are intercompared and evaluated during NASA's Transport and Chemical Evolution over the Pacific (TRACE-P) experiment.
Palmer, P I +31 more
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Influence of chemical denudation on hillslope morphology [PDF]
, 2004 [1] Models of hillslope evolution involving diffusion-like sediment transport are conventionally presented as an equation in which the changes in land-surface elevation or soil thickness are balanced by the divergence of soil transport and tectonic ...
Furbish, D. J. +3 more
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A quantitative uncertainty metric controls error in neural network-driven chemical discovery
, 2021 This journal is © The Royal Society of Chemistry. Machine learning (ML) models, such as artificial neural networks, have emerged as a complement to high-throughput screening, enabling characterization of new compounds in seconds instead of hours.
Yang, Tzuhsiung +5 more
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On Quantitative Comparison of Chemical Reaction Network Models [PDF]
Electronic Proceedings in Theoretical Computer Science, 2019 Chemical reaction networks (CRNs) provide a convenient language for modelling a broad variety of biological systems. These models are commonly studied with respect to the time series they generate in deterministic or stochastic simulations. Their dynamic
Ozan Kahramanoğulları
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Assessing Deep Generative Models in Chemical Composition Space
, 2022 The computational discovery of novel materials has been one of the main motivations behind research in theoretical chemistry for several decades. Despite much effort, this is far from a solved problem, however.
Karsten, Reuter +4 more
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INFLUENCE OF COMMERCIAL THERMAL TREATMENT ON Eucalyptus grandis Hill ex Maiden WOOD PROPERTIES
Revista Árvore, 2021 This study aimed to evaluate the influence of commercial thermal treatment on Eucalyptus grandis considering its physical, chemical, and mechanical properties.
Carolina Aparecida Barros Oliveira +4 more
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eIF2B activator prevents neurological defects caused by a chronic integrated stress response
eLife, 2019 The integrated stress response (ISR) attenuates the rate of protein synthesis while inducing expression of stress proteins in cells. Various insults activate kinases that phosphorylate the GTPase eIF2 leading to inhibition of its exchange factor eIF2B ...
Yao Liang Wong +21 more
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Adjustment of equations to predict the metabolizable energy of corn for meat type quails
Semina: Ciências Agrárias, 2015 The metabolizable energy (ME) determination for foods used in quail diets, through metabolism assays, takes time, infrastructure and financial resources, which makes the development of prediction equations based on proximal composition of foods to ...
Tiago Junior Pasquetti +7 more
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