With advancements in machine learning a large data scale, high throughput virtual screening has become a more attractive method for screening drug candidates. This study compared the accuracy of molecular descriptors from two cheminformatics Mordred and PaDEL, software libraries, in characterizing the chemo-structural composition of 53 compounds from the non-nucleoside reverse transcriptase inhibitors (NNRTI) class. The classification model built with the filtered set of descriptors from Mordred was superior to the model using PaDEL descriptors. This approach can accelerate the identification of hit compounds and improve the efficiency of the drug discovery pipeline.
The diagnosis of malaria remains one of the major hurdles to eradicating the disease, especially among poorer populations. Here, the authors use machine learning to improve the accuracy of deep learning algorithms that automate the diagnosis of malaria using images of blood smears from patients, which could make diagnosis easier and faster for many.
Cosmic rays are high-energy astronomical particles originating from various sources across the universe. Here, The authors sought to understand how surface-level cosmic-ray muon flux is affected by atmospheric attenuation by measuring the variation in relative muon-flux rate relative to zenith angle, testing the hypothesis that muons follow an exponential attenuation model. The attenuation model predicts an attenuation length of 6.3 km. This result implies that only a maximum of 24% of muons can reach the Earth’s surface, due to both decay and atmospheric interactions.
In this study, the authors developed a model named DNA Sequence Embedding Network (DNA-SEnet) to classify DNA-asthma associations using their genomic patterns.
The application of machine learning techniques has facilitated the automatic annotation of behavior in video sequences, offering a promising approach for ethological studies by reducing the manual effort required for annotating each video frame. Nevertheless, before solely relying on machine-generated annotations, it is essential to evaluate the accuracy of these annotations to ensure their reliability and applicability. While it is conventionally accepted that there cannot be a perfect annotation, the degree of error associated with machine-generated annotations should be commensurate with the error between different human annotators. We hypothesized that machine learning supervised with adequate human annotations would be able to accurately predict body parts from video sequences. Here, we conducted a comparative analysis of the quality of annotations generated by humans and machines for the body parts of sheep during treadmill walking. For human annotation, two annotators manually labeled six body parts of sheep in 300 frames. To generate machine annotations, we employed the state-of-the-art pose-estimating library, DeepLabCut, which was trained using the frames annotated by human annotators. As expected, the human annotations demonstrated high consistency between annotators. Notably, the machine learning algorithm also generated accurate predictions, with errors comparable to those between humans. We also observed that abnormal annotations with a high error could be revised by introducing Kalman Filtering, which interpolates the trajectory of body parts over the time series, enhancing robustness. Our results suggest that conventional transfer learning methods can generate behavior annotations as accurate as those made by humans, presenting great potential for further research.
Quorum sensing (QS) is the process in which bacteria recognize and respond to the surrounding cell density, and it can be inhibited by certain antimicrobial substances. This study showed that illumination intensity data is insufficient for evaluating QS activity without proper statistical modeling. It concluded that modeling illumination intensity through time provides a more accurate evaluation of QS activity than conventional cross-sectional analysis.
In this study, the authors share their work on improving the frame rate of videos to reduce data sent to users with both 2D and 3D footage. This work helps improve the experience for both types of footage!
Here, the authors sought to identify a method to optimize the lift generated by an airfoil based solely on its shape. By beginning with a Bernoullian model to predict an optimized wing shape, the authors then tested their model against other possible shapes by constructing them from Styrofoam and testing them in a small wind tunnel. Contrary to their hypothesis, they found their expected optimal airfoil shape did not result in the greatest lift generation. They attributed this to a variety of confounding variables and concluded that their results pointed to a correlation between airfoil shape and lift generation.
