定量方法
Introduction: The HAS conducted a study in 2018 using the French National Health Data System (SNDS) on the care pathway of patients with epilepsy. This study used 2 algorithms to identify patients with epilepsy, based on hospitalization for…
Sampling all possible transition paths between two 3D states of a molecular system has various applications ranging from catalyst design to drug discovery. Current approaches to sample transition paths use Markov chain Monte Carlo and rely…
Small molecules exhibiting desirable property profiles are often discovered through an iterative process of designing, synthesizing, and testing sets of molecules. The selection of molecules to synthesize from all possible candidates is a…
Precision psychiatry is an ermerging field that aims to provide individualized approaches to mental health care. Multivariate analysis and machine learning are used to create outcome prediction models based on clinical data such as…
Estimating parameters of dynamic models from experimental data is a challenging, and often computationally-demanding task. It requires a large number of model simulations and objective function gradient computations, if gradient-based…
Biological cells rely on precise spatiotemporal coordination of biochemical reactions to control their many functions. Such cell signaling networks have been a common focus for mathematical models, but they remain challenging to simulate,…
Hydrophobic patches on protein surfaces play important functional roles in protein-protein and protein-ligand interactions. Large hydrophobic surfaces are also involved in the progression of aggregation diseases. Predicting exposed…
Randomized libraries are increasingly popular in protein engineering and other biomedical research fields. Statistics of the libraries are useful to guide and evaluate randomized library construction. Previous works only give the mean of…
Recently, few-shot molecular property prediction (FSMPP) has garnered increasing attention. Despite impressive breakthroughs achieved by existing methods, they often overlook the inherent many-to-many relationships between molecules and…
Antimony is a high-level, human-readable text-based language designed for defining and sharing models in the systems biology community. It enables scientists to describe biochemical networks and systems using a simple and intuitive syntax.…
Untargeted metabolomic profiling through liquid chromatography-mass spectrometry (LC-MS) measures a vast array of metabolites within biospecimens, advancing drug development, disease diagnosis, and risk prediction. However, the low…
Predicting cancer dynamics under treatment is challenging due to high inter-patient heterogeneity, lack of predictive biomarkers, and sparse and noisy longitudinal data. Mathematical models can summarize cancer dynamics by a few…
Molecule-text modeling, which aims to facilitate molecule-relevant tasks with a textual interface and textual knowledge, is an emerging research direction. Beyond single molecules, studying reaction-text modeling holds promise for helping…
In computational digital pathology, accurate nuclear segmentation of Hematoxylin and Eosin (H&E) stained whole slide images (WSIs) is a critical step for many analyses and tissue characterizations. One popular deep learning-based nuclear…
Language Models (LMs) excel in understanding textual descriptions of proteins, as evident in biomedical question-answering tasks. However, their capability falters with raw protein data, such as amino acid sequences, due to a deficit in…
PCR-based analysis of DNA is utilized in a wide variety of fields, including Forensic Science. Aside from the more common ample sources, material analyzed here can refer to specimen excavated from a soil environment, or a sampling of the…
Autism Spectrum Condition (ASC) is a neurodevelopmental condition characterized by impairments in communication, social interaction and restricted or repetitive behaviors. Extensive research has been conducted to identify distinctions…
D-xylose is the second most abundant monosaccharide found in lignocellulose and is of biotechnological importance for producing second-generation ethanol and other high-value chemical compounds. D-xylose conversion to ethanol is promoted by…
High-content cellular imaging, transcriptomics, and proteomics data provide rich and complementary views on the molecular layers of biology that influence cellular states and function. However, the biological determinants through which…
The widespread practice of delivering antibiotics through drinking water to livestock leads to considerable variability in exposure levels among animals, raising concerns regarding disease outbreaks and the emergence of antibiotic…