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The authors investigate the ability of machine learning models to developing new drug-like molecules by learning desired chemical properties versus simply generating molecules that similar to those in the training set.

Here, seeking to develop an understanding of the properties that determine the viability of piezoelectric flexible materials for applications in electro-mechanical sensors, the authors investigated the effects of the inclusion BaTiO₃ nanoparticles in electrospun Polyvinyledene Fluoride. They found the voltage generated had a piecewise linear dependence on the applied force at a few temperatures.

With monitoring of climate change and the evolving properties of the atmosphere more critical than ever, the authors of this study take sea salt aerosols into consideration. These sea salt aerosols, sourced from the bubbles found at the surface of the sea, serve as cloud condensation nuclei (CCN) and are effective for the formation of clouds, light scattering in the atmosphere, and cooling of the climate. With amines being involved in the process of CCN formation, the authors explore the effects of alkylamines on the properties of sea salt aerosols and their potential relevance to climate change.

Semiconductors are the center of the fourth industrial revolution as they are key components for all electronics. Exposed wafers made of silicon (Si), which can easily oxidize, convert to silicon dioxide (SiO₂). The surface of SiO₂ wafers consists of many Si-OH bonds, allowing them to easily bond with water, resulting in a “wet” or hydrophilic condition. We sought to determine a way to modify the surface of SiO₂ wafers to become hydrophobic to ensure safe wet cleaning.

We conducted this research as our start-up's research that addresses the problem of biogas production in cow-dense regions like India. We hypothesized that the thermophilic temperature (45-60^oC) would increase biogas production. The production process is much faster and more abundant at temperatures around 55-60^oC.

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.

With molecular energy being an integral element to the study of molecules and molecular interactions, computational methods to determine molecular energy are used for the preservation of time and resources. However, these computational methods have high demand for computer resources, limiting their widespread feasibility. The authors of this study employed machine learning to address this disadvantage, utilizing neural networks trained on different representations of molecules to predict molecular properties without the requirement of computationally-intensive processing. In their findings, the authors determined the Feedforward Neural Network, trained by two separate models, as capable of predicting molecular energy with limited prediction error.

Human immunodeficiency virus (HIV), which affects tens of millions of individuals worldwide, can lead to acquired immunodeficiency syndrome (AIDS). While there is currently no cure for HIV, the development of small molecule antiretroviral agents has greatly improved the prognosis of infected individuals, especially in developed countries. Here, the authors employ homology modeling and molecular docking towards the identification of novel rilpivirine analogs that retain high binding affinity to clinically relevant rilpivirine-resistant mutations of the HIV reverse transcriptase enzyme.

Seeking to develop a better understanding of the chemical and physical properties of amino acids that compose proteins, here the authors investigated the unusual relative insolubility of racemic mixtures of D- and L-serine compared to the solubility of pure D- or L-serine. The authors used a combination of microscopy and temperature measurements alongside previous X-ray diffraction studies to conclude that racemic DL-serine crystals consist of comparatively stronger hydrogen bond interactions compared to crystals of pure enantiomers. These stronger interactions were found to result in the unique release of heat during the crystallization of racemic mixtures.

Studying other galaxies can help us understand the origins of the universe. Here, the authors study a type of galaxies known as Green Peas gaining insights that could help inform our understanding of Lyman alpha emitters, one of the first types of galaxies that existed in the early universe.