Ensemble

The natural product (-)-TAN-2483B is a fungal secondary metabolite which displays promising anti-cancer and immunomodulatory activity. Our previous syntheses of (-)-TAN-2483B and sidechain analogues uncovered inhibitory activity against Bruton's tyrosine kinase (Btk), an established drug target for various leukaemia and immunological diseases. A structure-based computational study using ensemble docking and molecular dynamics was performed to determine plausible binding modes for (-)-TAN-2483B and analogues in the Btk binding site...

The field production profile over the yearly horizon is planned for a balance between economy, security, and sustainability of energy. An optimal drilling schedule is required to achieve the planned production profile with minimized drilling frequency and summation. In this study, we treat each possible production process of each well as a dependent time series and the basic unit. Then we ensemble all of them into a tensor. Based on formulated tensor calculation and Lasso regularization, a linear mathematical optimization model for well drilling schedule was developed...

PURPOSE: Our objectives were to (1) employ ensemble machine learning algorithms utilizing real-world clinical data to predict 90-day prognosis, including dialysis dependence and mortality, following the first hospitalized dialysis and (2) identify the significant factors associated with overall outcomes. PATIENTS AND METHODS: We identified hospitalized patients with Acute kidney injury requiring dialysis (AKI-D) from a dataset of the Taipei Medical University Clinical Research Database (TMUCRD) from January 2008 to December 2020...

BACKGROUND: Thyroid-associated ophthalmopathy (TAO) is the most prevalent autoimmune orbital condition, significantly impacting patients' appearance and quality of life. Early and accurate identification of active TAO along with timely treatment can enhance prognosis and reduce the occurrence of severe cases. Although the Clinical Activity Score (CAS) serves as an effective assessment system for TAO, it is susceptible to assessor experience bias. This study aimed to develop an ensemble deep learning system that combines anterior segment slit-lamp photographs of patients with facial images to simulate expert assessment of TAO...

Early diagnosis of lung cancer (LC) can significantly reduce its mortality rate. Considering the limitations of the high false positive rate and reliance on radiologists' experience in computed tomography (CT)-based diagnosis, a multi-modal early LC screening model that combines radiology with other non-invasive, rapid detection methods is warranted. A high-resolution, multi-modal, and low-differentiation LC screening strategy named ensemble text and breath analysis (ETBA) is proposed that ensembles radiology report text analysis and breath analysis...

In this paper, we introduce in-depth the analysis of CNNs and ViT architectures in medical images, with the goal of providing insights into subsequent research direction. In particular, the origins of deep neural networks should be explainable for medical images, but there has been a paucity of studies on such explainability in the aspect of deep neural network architectures. Therefore, we investigate the origin of model performance, which is the clue to explaining deep neural networks, focusing on the two most relevant architectures, such as CNNs and ViT...

MOTIVATION: Pre-trained protein language and/or structural models are often fine-tuned on drug development properties (ie, developability properties) to accelerate drug discovery initiatives. However, these models generally rely on a single structural conformation and/or a single sequence as a molecular representation. We present a physics-based model whereby 3D conformational ensemble representations are fused by a transformer-based architecture and concatenated to a language representation to predict antibody protein properties...

Autism spectrum disorder (ASD) is often associated with social communication impairments and specific sound processing deficits, for example problems in following speech in noisy environments. To investigate underlying neuronal processing defects located in the auditory neocortex (AC), we performed two-photon Ca2+ imaging in FMR1 ( Fragile X Messenger Ribonucleoprotein 1 ) knockout (KO) mice, a model for Fragile-X-Syndrome (FXS), the most common cause of hereditary ASD in humans. For primary AC (A1) and the anterior auditory field (AAF), topographic frequency representation was less ordered compared to control animals...

BACKGROUND: The accurate identification of the functional elements in the bovine genome is a fundamental requirement for high-quality analysis of data informing both genome biology and genomic selection. Functional annotation of the bovine genome was performed to identify a more complete catalog of transcript isoforms across bovine tissues. RESULTS: A total of 160,820 unique transcripts (50% protein coding) representing 34,882 unique genes (60% protein coding) were identified across tissues...

Incorporating statistical characteristics of stimuli in perceptual processing can be highly beneficial for reliable estimation from noisy sensory measurements but may generate perceptual bias. According to Bayesian inference, perceptual biases arise from the integration of internal priors with noisy sensory inputs. In this study, we used a Bayesian observer model to derive biases and priors in hue perception based on discrimination data for hue ensembles with varying levels of chromatic noise. Our results showed that discrimination thresholds for isoluminant stimuli with hue defined by azimuth angle in cone-opponent color space exhibited a bimodal pattern, with lowest thresholds near a non-cardinal blue-yellow axis that aligns closely with the variation of natural daylights...

OBJECTIVE: Machine learning (ML) is increasingly employed to diagnose medical conditions, with algorithms trained to assign a single label using a black-box approach. We created an ML approach using deep learning that generates outcomes that are transparent and in line with clinical, diagnostic rules. We demonstrate our approach for autism spectrum disorders (ASD), a neurodevelopmental condition with increasing prevalence. METHODS: We use unstructured data from the Centers for Disease Control and Prevention (CDC) surveillance records labeled by a CDC-trained clinician with ASD A1-3 and B1-4 criterion labels per sentence and with ASD cases labels per record using Diagnostic and Statistical Manual of Mental Disorders (DSM5) rules...

In this article, we show that the collective light-matter strong coupling regime where N molecular emitters couple to the photon mode of an optical cavity can be mapped to a quantum impurity model where the photon is the impurity that is coupled to a bath of anharmonic transitions. In the thermodynamic limit where N ≫ 1, we argue that the bath can be replaced with an effective harmonic bath, leading to a dramatic simplification of the problem into one of the coupled harmonic oscillators. We derive simple analytical expressions for linear optical spectra (transmission, reflection, and absorption) where the only molecular input required is the molecular linear susceptibility...

A general formulation of the strong coupling between photons confined in a cavity and molecular electronic states is developed for the state-interaction state-average spin-restricted ensemble-referenced Kohn-Sham method. The light-matter interaction is included in the Jaynes-Cummings model, which requires the derivation and implementation of the analytical derivatives of the transition dipole moments between the molecular electronic states. The developed formalism is tested in the simulations of the nonadiabatic dynamics in the polaritonic states resulting from the strong coupling between the cavity photon mode and the ground and excited states of the penta-2,4-dieniminium cation, also known as PSB3...

Adsorption free energies of 32 small biomolecules (amino acids side chains, fragments of lipids, and sugar molecules) on 33 different nanomaterials, computed by the molecular dynamics - metadynamics methodology, have been analyzed using statistical machine learning approaches. Multiple unsupervised learning algorithms (principal component analysis, agglomerative clustering, and K-means) as well as supervised linear and nonlinear regression algorithms (linear regression, AdaBoost ensemble learning, artificial neural network) have been applied...

Mental Status Assessment (MSA) holds significant importance in psychiatry. In recent years, several studies have leveraged Electroencephalogram (EEG) technology to gauge an individual's mental state or level of depression. This study introduces a novel multi-tier ensemble learning approach to integrate multiple EEG bands for conducting mental state or depression assessments. Initially, the EEG signal is divided into eight sub-bands, and then a Long Short-Term Memory (LSTM)-based Deep Neural Network (DNN) model is trained for each band...

Habitat suitability models have become a valuable tool for wildlife conservation and management, and are frequently used to better understand the range and habitat requirements of rare and endangered species. In this study, we employed two habitat suitability modeling techniques, namely Boosted Regression Tree (BRT) and Maximum Entropy (Maxent) models, to identify potential suitable habitats for the endangered mountain nyala ( Tragelaphus buxtoni ) and environmental factors affecting its distribution in the Arsi and Ahmar Mountains of Ethiopia...

Climate change poses a significant threat to endemic and endangered montane bird species with limited elevation and temperature ranges. Understanding their responses to changes in climate is essential for informing conservation actions. This study focused on the montane dwelling Yellow-throated Apalis ( Apalis flavigularis ) in Malawi, aiming to identify key factors affecting its distribution and predicting its potential distribution under different climate change scenarios. Using an ensemble species distribution modeling approach, we found that the mean temperature of the driest quarter (Bio9), mean temperature of the wettest quarter (Bio8), and precipitation seasonality (Bio15) were the most important variables that influenced the distribution of this species...

Agent-based modelling has emerged as a powerful tool for modelling systems that are driven by discrete, heterogeneous individuals and has proven particularly popular in the realm of pedestrian simulation. However, real-time agent-based simulations face the challenge that they will diverge from the real system over time. This paper addresses this challenge by integrating the ensemble Kalman filter (EnKF) with an agent-based crowd model to enhance its accuracy in real time. Using the example of Grand Central Station in New York, we demonstrate how our approach can update the state of an agent-based model in real time, aligning it with the evolution of the actual system...

Recent studies have increasingly revealed the connection between metabolic reprogramming and tumor progression. However, the specific impact of metabolic reprogramming on inter-patient heterogeneity and prognosis in lung adenocarcinoma (LUAD) still requires further exploration. Here, we introduced a cellular hierarchy framework according to a malignant and metabolic gene set, named malignant & metabolism reprogramming (MMR), to reanalyze 178,739 single-cell reference profiles. Furthermore, we proposed a three-stage ensemble learning pipeline, aided by genetic algorithm (GA), for survival prediction across 9 LUAD cohorts (n = 2066)...

Agriculture plays a pivotal role in the economic development of a nation, but, growth of agriculture is affected badly by the many factors one such is plant diseases. Early stage prediction of these disease is crucial role for global health and even for game changers the farmer's life. Recently, adoption of modern technologies, such as the Internet of Things (IoT) and deep learning concepts has given the brighter light of inventing the intelligent machines to predict the plant diseases before it is deep-rooted in the farmlands...