Article
Economics
Varlam Kutateladze
Summary: Factor modeling is a powerful statistical technique that captures common dynamics in data using a few latent variables, alleviating the curse of dimensionality. This study estimates factors nonlinearly through the kernel method, showing advantages in macroeconomic applications.
INTERNATIONAL JOURNAL OF FORECASTING
(2022)
Review
Chemistry, Multidisciplinary
Ron Elber, Arman Fathizadeh, Piao Ma, Hao Wang
Summary: Time scales play a crucial role in biology, where living systems exploit variations in time scales to direct processes in desired directions. Molecular Dynamics simulations and the method of Milestoning are utilized to study dynamics of biophysical processes and enhance sampling of kinetic events, offering comprehensive pictures of complex biomolecular reactions.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
(2021)
Article
Computer Science, Artificial Intelligence
Markus Viljanen, Antti Airola, Tapio Pahikkala
Summary: Pairwise learning is a supervised learning setting for predicting outcomes of object pairs. This review focuses on pairwise kernels that incorporate prior knowledge about object relationships. The use of a generalized vec trick algorithm allows for faster computation of the kernels, enabling their application to larger datasets.
Article
Materials Science, Ceramics
Eriko Maeda, Rebecca S. Welch, Collin J. Wilkinson, John C. Mauro
Summary: The surface nucleation rates of glasses in the anorthite compositional family were predicted using molecular dynamics and the Toy Landscape Model. The addition of sodium to the base composition was tested for more complex compositions. The results were validated experimentally and computationally. This approach can guide commercial glass development more efficiently.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2023)
Article
Computer Science, Artificial Intelligence
Youkabed Amiri, Hesam Omranpour
Summary: This paper presents a spatial learning concept for classifying EEG motor imagery signals. The proposed method increases and then reduces the data dimensions to learn an efficient space for signal classification. Experimental results show that the method achieves high classification accuracy and robustness on the BCI Competition dataset.
NEURAL COMPUTING & APPLICATIONS
(2023)
Article
Geosciences, Multidisciplinary
Christopher S. Bretherton
Summary: Physics-informed machine learning is rapidly advancing in geophysical simulation. Recent advances in graph neural networks and vision transformers have shown superior forecasting skills for global weather within 1-7 days, at integration times over 1,000 times faster than conventional models. However, longer simulations deteriorate quickly. Achieving high skill in both weather and climate applications remains a challenging goal for machine learning.
GEOPHYSICAL RESEARCH LETTERS
(2023)
Review
Oncology
Francesco Tarantini, Cosimo Cumbo, Luisa Anelli, Antonella Zagaria, Giorgina Specchia, Pellegrino Musto, Francesco Albano
Summary: ETP-ALL, a rare subtype of T-ALL, is characterized by genomic instability and resistance to standard chemotherapy. Recent advances in understanding its biology have led to its recognition as a stem cell leukemia.
BIOMARKER RESEARCH
(2021)
Article
Chemistry, Physical
Emmanouil Christoforou, Hari Leontiadou, Frank Noe, Jannis Samios, Ioannis Z. Emiris, Zoe Cournia
Summary: Molecular dynamics simulation is a powerful technique that allows for studying the structure and dynamics of biomolecules in atomic detail. In this study, the authors performed Molecular Dynamics simulations to investigate the free energy landscape of Angiotensin II (AngII) and explore its bioactive conformations using clustering techniques and Markov state modeling. The results showed that AngII adopts more compact conformations in a water-ethanol environment, resembling its structure when bound to the AT1 receptor. Efficient clustering algorithms were also validated for analyzing the data from the simulations.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Amit Gupta, Sabyasachi Chakraborty, Debashree Ghosh, Raghunathan Ramakrishnan
Summary: Derivatives of BODIPY are popular fluorophores known for their synthetic feasibility, high quantum yield, and tunable spectroscopic properties. Time-dependent long-range corrected hybrid density functional methods can model the lowest excitation energies with a semi-quantitative precision of +/- 0.3 eV.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Agronomy
Huihui Zhang, Liwang Ma, Kyle R. Douglas-Mankin, Ming Han, Thomas J. Trout
Summary: The study suggests that growth stage-based deficit irrigation can reduce water demand for maize at different growth stages, although there were discrepancies between simulated and observed results. Improving the model's simulation of water stress on maize maturity in the future may enhance its utility in irrigation management in semi-arid regions.
AGRICULTURAL WATER MANAGEMENT
(2021)
Article
Chemistry, Physical
Gaurav Chaudhary, Stephanie Christ, A. John Hart, L. Mahadevan
Summary: This study utilizes Deep Reinforcement Learning to control the motion of an extruding nozzle and create specific patterns with the fluid jets. Experimental results demonstrate successful manipulation of falling viscous jet and creation of cursive writing patterns and Pollockian paintings on substrates.
Article
Energy & Fuels
Bjorn Kvamme, Matthew Clarke
Summary: The historical trends and kinetic modeling of hydrate formation have led to advancements in understanding hydrate phase transition dynamics. There is a growing interest in natural gas hydrates as an energy source, with a focus on methane fluxes from the oceans. Future developments may involve classical thermodynamics and residual thermodynamics for consistent thermodynamic calculations across all phases.
Article
Thermodynamics
Ahmad J. Obaidullah, Dalal A. Alshammari, Waeal J. Obidallah, Umme Hani, Mohamed A. El-Sakhawy, Safaa M. Elkholi, Jaber Hamed Althobiti, Halah Jawad Al-fanhrawi
Summary: This study examines the feasibility of nanonization of the drug desoxycorticosterone acetate (DA) using supercritical operation and develops four models to estimate the solubility of the drug. Among the four models, the Epsilon-SVR model with RBF kernel performs the best with an R2 score of 0.967.
CASE STUDIES IN THERMAL ENGINEERING
(2023)
Article
Chemistry, Physical
Julia S. Siqueira, Matthew Crosley, Wayne F. Reed
Summary: It has been discovered that oxygen can abruptly stop both radical polymerization and reversible addition-fragmentation chain-transfer polymerization at a threshold concentration. In the case of acrylamide, it acts as a catalytic radical-transfer agent during the conversion plateau, eliminating excess oxygen and allowing the polymerization to spontaneously resume at the threshold concentration.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Physical
Jetmir Haxhija, Felix Guischard, Thorsten Koslowski
Summary: In this study, we estimate the contribution of entropy to the free energy of quinone unbinding in bacterial and mitochondrial respiratory chains using computer simulations. We find that the entropy drive per isoprene unit is comparable to the redox potential differences involved in respiratory chain electron transfer. We propose an entropy-driven zipper mechanism for quinone unbinding.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)