Metal-organic frameworks (MOFs) are promising new nanomaterials for use in the fight against climate change that can efficiently capture and convert CO₂ to other useful carbon products. This research used computational models to determine the reaction conditions under which MOFs can more efficiently capture and convert CO₂. In a cost-efficient manner, this analysis tested the hypothesis that pressure and temperature affect the efficacy of carbon capture and conversion, and contribute to understanding the optimal conditions for MOF performance to improve the use of MOFs for controlling greenhouse CO₂ emissions.

Modern artificial neural networks have been remarkably successful in various applications, from speech recognition to computer vision. However, it remains less clear whether they can implement abstract concepts, which are essential to generalization and understanding. To address this problem, the authors investigated the above vs. below task, a simple concept-based task that honeybees can solve, using a conventional neural network. They found that networks achieved 100% test accuracy when a visual target was presented below a black bar, however only 50% test accuracy when a visual target was presented below a reference shape.

Current drug discovery processes can cost billions of dollars and usually take five to ten years. People have been researching and implementing various computational approaches to search for molecules and compounds from the chemical space, which can be on the order of 1060 molecules. One solution involves deep generative models, which are artificial intelligence models that learn from nonlinear data by modeling the probability distribution of chemical structures and creating similar data points from the trends it identifies. Aiming for faster runtime and greater robustness when analyzing high-dimensional data, we designed and implemented a Hybrid Quantum-Classical Generative Adversarial Network (QGAN) to synthesize molecules.

Natural selection shapes the evolution of all organisms, and one question of interest is whether natural selection will reach a "stopping point": a stable, ideal, value for any particular trait. Madhan and Kanagavel tackle this question by building a computer simulation of trait evolution in organisms.

Engineered bacteria that degrade oil are currently being considered as a safe option for the treatment of oil spills. For this approach to be successful, the bacteria must effectively express oil-degrading genes they uptake as part of an external genoming vehicle called a "plasmid". Using a computational approach, the authors investigate plasmid-bacterium compatibility to find pairs that ensure high levels of gene expression.

Here, recognizing the important role of bacterial biofilms in many life-threatening chronic infections, the authors investigated the effectiveness of a combination treatment on biofilms composed of up to three different common species within the lungs of cystic fibrosis patients with computational analysis. They found that a triple cocktail therapy targeting three different signaling pathways has significant potential as both a treatment and prophylaxis.

This study's goal was to identify the Mach numbers for which electrostatic drag and heat transfer manipulation would be most applicable inside the stratosphere. The experiments were conducted using computational fluid dynamics software. The study demonstrated that, on average, higher Mach speeds resulted in a considerably higher potential decrease in density. The study highlights that further research on the surface charge method is warranted to explore higher hypersonic speeds within the stratosphere.

Here, based on the identification of androgapholide as a potential therapeutic treatment against cancer, Alzheimer's disease, diabetes, and multiple sclerosis, due to its ability to inhibit a signaling pathway in immune system function, the authors sought ways to optimize the natural product human systems by manipulating its chemical structure. Through the semisynthesis of a natural product along with computational studies, the authors developed an understanding of the kinetic mechanisms of andrographolide and semisynthetic analogs in the context of Michael additions.

In recent years, usage of interactive electronic devices such as computers, smartphones, and tablets has increased dramatically. Many studies have examined the potential adverse effects of excessive usage of such devices on children and adolescents, but the effects on adults are not well understood. In this study, the authors examined the relationship between adult usage of interactive electronic devices and a variety of clinical measures of psychological well-being. They found that according to some metrics, higher usage of interactive electronic devices is associated with several adverse psychological outcomes, suggesting a need for more careful consideration of such usage patterns in clinical settings.

Machine learning algorithms are becoming increasingly popular for data crunching across a vast area of scientific disciplines. Here, the authors compare two machine learning algorithms with respect to accuracy and user-friendliness and find that random forest algorithms outperform logistic regression when applied to the same dataset.