Efficient Machine Learning Configuration Interaction for Bond Breaking Problems.

Machine learning-assisted configuration interaction (MLCI) has been shown earlier as a promising method in determining the electronic structure of the model and molecular Hamiltonians. In the MLCI approach to molecular Hamiltonians, it has been noticed that prediction is strongly dependent on the connectedness of the training and validation spaces. In this work, we have tested three different models with different output parameters (abs-MLCI, transformed-MLCI, and log-MLCI) to verify the robustness of training these models.

Safety and effectiveness of COVID-19 SPUTNIK V vaccine in dialysis patients.

Introduction: Given the vulnerability of chronic kidney disease individuals to SARS-CoV-2, nephrology societies have issued statements calling for prioritization of these patients for vaccination. It is not yet known whether COVID-19 vaccines grant the same high level of protection in patients with kidney disease compared to the non-dialysis population. The aims of this study were to evaluate the safety - measured by the adverse events potentially attributed to vaccines (ESAVI) - and the effectiveness - evaluated by the presence of antibodies - in dialysis patients immunized with the COVID-19 Sputnik V vaccine.

Comparative Stress Response of Black and Gold Howler Monkey (Alouatta caraya) in Urban and Rural Environments of Northern Argentina.

The expansion of human populations associated with urbanization results in extensive modification of natural habitats. While many species cannot persist in these highly modified environments, some species adopt new strategies, which contribute to their survival. Several primate species have persisted in altered habitats, including members of the genus Alouatta.

Configuration interaction trained by neural networks: Application to model polyaromatic hydrocarbons.

The main bottleneck of a stochastic or deterministic configuration interaction method is determining the relative weights or importance of each determinant or configuration, which requires large scale matrix diagonalization. Therefore, these methods can be improved significantly from a computational standpoint if the relative importance of each configuration in the ground and excited states of molecular/model systems can be learned using machine learning techniques such as artificial neural networks (ANNs). We have used neural networks to train the configuration interaction coefficients obtained from full configuration interaction and Monte Carlo configuration interaction methods and have tested different input descriptors and outputs to find the more efficient training techniques.

In the quest for a stable triplet state in small polyaromatic hydrocarbons: an tool for rational design and prediction.

Combining the roles of spin frustration and geometry of odd and even numbered rings in polyaromatic hydrocarbons (PAHs), we design small molecules that show exceedingly small singlet-triplet gaps and stable triplet ground states. Furthermore, a computationally efficient protocol with a model spin Hamiltonian is shown to be capable of qualitative agreement with respect to high level multireference calculations and therefore, can be used for fast molecular discovery and screening.

Social play among black and gold howler monkey (Alouatta caraya) immatures during intergroup encounters.

We studied intergroup social play (IGSP) among immatures in wild black and gold howler monkeys (Alouatta caraya) in northeastern Argentina. IGSP events are one form of affiliative interaction that can occur during intergroup encounters. The main goal of this study was to analyze IGSP in A.

Aged Black-and-Gold Howler Monkey Female (Alouatta caraya): A Sign of Reproductive Senescence?

Reproductive senescence patterns have been scarcely studied in Neotropical primates. The few studies available on the hormonal profiles of aging female monkeys indicate that the decline of ovarian function in nonhuman primates may resemble the hormonal events associated with the perimenopause in women. In this study, we explore a reproductive hormone profile of an aged black-and-gold howler monkey female (Alouatta caraya) from a wild population in northeastern Argentina and compare this profile with that of a cycling female in the same population.

Determinants of daily path length in black and gold howler monkeys (Alouatta caraya) in northeastern Argentina.

Models used to explain the social organization of primates suggest that variation in daily path length (DPL) is a response to variation in resource distribution and the intensity of intragroup feeding competition. However, daily path length may be affected by a number of other factors including the availability and distribution of nutritionally complementary food items, temperature which can influence activity budget, patterns of subgrouping, and the frequency and function of intergroup encounters. In this 6-month study (total 495 hr of quantitative data), we examined daily path lengths in two neighboring groups of black and gold howler monkeys (Alouatta caraya) inhabiting a semi-deciduous gallery forest in San Cayetano (27° 30'S, 58° 41'W), in the northwest province of Corrientes, Argentina.

Resonance behavior of a charged particle in presence of a time dependent magnetic field.

In this article, we have explored the resonance behavior of a particle in the presence of a time dependent magnetic field (TDMF). The particle is bound in a harmonic potential well. Based on the Hamiltonian description of the system in terms of action and angle variables, we have derived the resonance condition for the applied TDMF along z-direction which is valid for arbitrary frequencies along x and y directions of the two dimensional harmonic oscillator.

Dialysis for acute kidney injury associated with influenza a (H1N1) infection.

In June 2009, the World Health Organization declared a novel influenza A, S-OIV (H1N1), pandemic. We observed 44 consecutive patients during the "first wave" of the pandemic. 70.

Black and gold howler monkeys (Alouatta caraya) as sentinels of ecosystem health: patterns of zoonotic protozoa infection relative to degree of human-primate contact.

Exponential expansion of human populations and human activities within primate habitats has resulted in high potential for pathogen exchange creating challenges for biodiversity conservation and global health. Under such conditions, resilient habitat generalists such as black and gold howler monkeys (Alouatta caraya) may act as effective sentinels to overall ecosystem health and alert us to impending epidemics in the human population. To better understand this potential, we examined noninvasively collected fecal samples from black and gold howler monkeys from remote, rural, and village populations in Northern Argentina.