Machine learning

Machine learning potentials (MLPs) are widely applied as an efficient alternative way to represent potential energy surfaces (PESs) in many chemical simulations. The MLPs are often evaluated with the root-mean-square errors on the test set drawn from the same distribution as the training data. Here, we systematically investigate the relationship between such test errors and the simulation accuracy with MLPs on an example of a full-dimensional, global PES for the glycine amino acid. Our results show that the errors in the test set do not unambiguously reflect the MLP performance in different simulation tasks, such as relative conformer energies, barriers, vibrational levels, and zero-point vibrational energies...

BACKGROUND: Patients with spinal cord injuries (SCI) experience variable urinary symptoms and QOL. Our objective was to use machine learning to identify bladder-relevant phenotypes after SCI and assess their association with urinary symptoms and QOL. METHODS: We used data from the Neurogenic Bladder Research Group SCI (NBRG) registry. Baseline variables that were previously shown to be associated with bladder symptoms/QOL were included in the machine learning environment...

Determining the lithographic process conditions with high-resolution patterning plays a crucial role in accelerating chip manufacturing. However, lithography imaging is an extremely complex nonlinear system, and obtaining suitable process conditions requires extensive experimental attempts. This severely creates a bottleneck in optimizing and controlling the lithographic process conditions. Herein, we report a process optimization solution for a contact layer of metal oxide nanoparticle photoresists by combining electron beam lithography (EBL) experiments with machine learning...

MXene-inspired two-dimensional (2D) materials like Ti3 C2 T x are widely known for their versatile properties, including surface plasmon, higher electrical conductivity, exceptional in-plane tensile strength, EMI shielding, and IR thermal properties. The MXene nanosheets coupled poly(vinylidene fluoride) (PVDF) nanofibers with d 33 ∼-26 pm V-1 are able to capture the smaller thermal fluctuation due to a superior pyroelectric coefficient of ∼130 nC m-2 K-1 with an improved (∼7 times with respect to neat PVDF nanofibers) pyroelectric current figure of merit (FOMi )...

Heterocycles with saturated N atoms (HetSNs) are widely used electron donors in organic light-emitting diode (OLED) materials. Their relatively low bond dissociation energy (BDE) of exocyclic C-N bonds has been closely related to material intrinsic stability and even device lifetime. Thus, it is imperative to realize fast prediction and precise regulation of those C-N BDEs, which demands a deep understanding of the relationship between the molecular structure and BDE. Herein, via machine learning (ML), we rapidly and accurately predicted C-N BDEs in various HetSNs and found that five-membered HetSNs (5-HetSNs) have much higher BDEs than almost all 6-HetSNs, except emerging boron-N blocks...

BACKGROUND: Chronic Obstructive Pulmonary Disease (COPD) is a heterogeneous condition. We hypothesized that the unbiased integration of different COPD lung omics using a novel multi-layer approach may unravel mechanisms associated with clinical characteristics. METHODS: We profiled mRNA, miRNA and methylome in lung tissue samples from 135 former smokers with COPD. For each omic (layer) we built a patient network based on molecular similarity. The three networks were used to build a multi-layer network, and optimization of multiplex-modularity was employed to identify patient communities across the three distinct layers...

BACKGROUND: Wearable sensors are increasingly being explored in healthcare, including in cancer care, for their potential in continuously monitoring patients. Despite their growing adoption, significant challenges remain in the quality and consistency of data collected from wearable sensors. In particular, preprocessing pipelines to clean and standardize raw data have not been fully optimized. OBJECTIVE: The aim of this study was to conduct a systematic review of preprocessing techniques employed on wearable sensor data to ensure their readiness for artificial intelligence/machine learning ("AI/ML-ready") applications...

Biomedical texts provide important data for investigating drug-drug interactions (DDIs) in the field of pharmacovigilance. Although researchers have attempted to investigate DDIs from biomedical texts and predict unknown DDIs, the lack of accurate manual annotations significantly hinders the performance of machine learning algorithms. In this study, a new DDI prediction framework, Subgraph Enhance model, was developed for DDI (SubGE-DDI) to improve the performance of machine learning algorithms. This model uses drug pairs knowledge subgraph information to achieve large-scale plain text prediction without many annotations...

Animal psychophysics can generate rich behavioral datasets, often comprised of many 1000s of trials for an individual subject. Gradient-boosted models are a promising machine learning approach for analyzing such data, partly due to the tools that allow users to gain insight into how the model makes predictions. We trained ferrets to report a target word's presence, timing, and lateralization within a stream of consecutively presented non-target words. To assess the animals' ability to generalize across pitch, we manipulated the fundamental frequency (F0) of the speech stimuli across trials, and to assess the contribution of pitch to streaming, we roved the F0 from word token-to-token...

INTRODUCTION: Chagas disease is a severe parasitic illness that is prevalent in Latin America and often goes unaddressed. Early detection and treatment are critical in preventing the progression of the illness and its associated life-threatening complications. In recent years, machine learning algorithms have emerged as powerful tools for disease prediction and diagnosis. METHODS: In this study, we developed machine learning algorithms to predict the risk of Chagas disease based on five general factors: age, gender, history of living in a mud or wooden house, history of being bitten by a triatomine bug, and family history of Chagas disease...

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...

Magnetic Resonance Imaging (MRI) datasets from epidemiological studies often show a lower prevalence of motion artifacts than what is encountered in clinical practice. These artifacts can be unevenly distributed between subject groups and studies which introduces a bias that needs addressing when augmenting data for machine learning purposes. Since unreconstructed multi-channel k-space data is typically not available for population-based MRI datasets, motion simulations must be performed using signal magnitude data...

Aiming at early detection and accurate prediction of cardiovascular disease (CVD) to reduce mortality rates, this study focuses on the development of an intelligent predictive system to identify individuals at risk of CVD. The primary objective of the proposed system is to combine deep learning models with advanced data mining techniques to facilitate informed decision-making and precise CVD prediction. This approach involves several essential steps, including the preprocessing of acquired data, optimized feature selection, and disease classification, all aimed at enhancing the effectiveness of the system...

In this work we seek to enhance the frameworks practitioners in asset management and wealth management may adopt to asses how different screening rules may influence the diversification benefits of portfolios. The problem arises naturally in the area of Environmental, Social, and Governance (ESG) based investing practices as practitioners often need to select subsets of the total available assets based on some ESG screening rule. Once a screening rule is identified, one constructs a dynamic portfolio which is usually compared with another dynamic portfolio to check if it satisfies or outperforms the risk and return profile set by the company...

BACKGROUND: Natural menopause is defined as the permanent cessation of menstruation that occurs after 12 consecutive months of amenorrhea without any obvious pathological or physiological cause. The age of this phenomenon has been reported to be associated with several health outcomes. OBJECTIVES: This study aimed to estimate the Age at Natural Menopause (ANM) and to identify reproductive and demographic factors affecting ANM. METHODS: This cross-sectional, population-based study was conducted on 2517 post-menopausal women aged 40-70 years participating in the first phase of the PERSIAN cohort study of Kharameh, Iran, during 2014-2017...

Internet finance has permeated into myriad households, bringing about lifestyle convenience alongside potential risks. Presently, internet finance enterprises are progressively adopting machine learning and other artificial intelligence methods for risk alertness. What is the current status of the application of various machine learning models and algorithms across different institutions? Is there an optimal machine learning algorithm suited for the majority of internet finance platforms and application scenarios? Scholars have embarked on a series of studies addressing these questions; however, the focus predominantly lies in comparing different algorithms within specific platforms and contexts, lacking a comprehensive discourse and summary on the utilization of machine learning in this domain...

The elderly population is growing rapidly in the world and falls are becoming a big problem for society. Currently, clinical assessments of gait and posture include functional evaluations, objective, and subjective scales. They are considered the gold standard to indicate optimal mobility and performance individually, but their sensitivity and specificity are not good enough to predict who is at higher risk of falling. An innovative approach for fall prediction is the machine learning. Machine learning is a computer-science area that uses statistics and optimization methods in a large amount of data to make outcome predictions...

Post-transcriptional mRNA regulation shapes gene expression, yet how cis-elements and mRNA translation interface to regulate mRNA stability is poorly understood. We find that the strength of translation initiation, upstream open reading frame (uORF) content, codon optimality, AU-rich elements, microRNA binding sites, and open reading frame (ORF) length function combinatorially to regulate mRNA stability. Machine-learning analysis identifies ORF length as the most important conserved feature regulating mRNA decay...

Digitalization of large-scale urban scenes (in particular buildings) has been a long-standing open problem, which attributes to the challenges in data acquisition, such as incomplete scene coverage, lack of semantics, low efficiency, and low reliability in path planning. In this paper, we address these challenges in urban building reconstruction from aerial images, and we propose an effective workflow and a few novel algorithms for efficient 3D building instance proxy reconstruction for large urban scenes. Specifically, we propose a novel learning-based approach to instance segmentation of urban buildings from aerial images followed by a voting-based algorithm to fuse the multi-view instance information to a sparse point cloud (reconstructed using a standard Structure from Motion pipeline)...

Curriculum reinforcement learning (CRL) allows solving complex tasks by generating a tailored sequence of learning tasks, starting from easy ones and subsequently increasing their difficulty. Although the potential of curricula in RL has been clearly shown in various works, it is less clear how to generate them for a given learning environment, resulting in various methods aiming to automate this task. In this work, we focus on framing curricula as interpolations between task distributions, which has previously been shown to be a viable approach to CRL...