相关论文: Dynamic Graph Neural Networks for Physiological Ba…

Physiologically Based Pharmacokinetic (PBPK) modeling is a cornerstone of model-informed drug development (MIDD), providing a mechanistic framework to predict drug absorption, distribution, metabolism, and excretion (ADME). Despite its…

Physics-Informed Neural Networks (PINNs) integrate machine learning with differential equations to solve forward and inverse problems while ensuring that predictions adhere to physical laws. Physiologically based pharmacokinetic (PBPK)…

Multi-scale biomedical knowledge networks are expanding with emerging experimental technologies that generates multi-scale biomedical big data. Link prediction is increasingly used especially in bipartite biomedical networks to identify…

Solving partial differential equations (PDEs) serves as a cornerstone for modeling complex dynamical systems. Recent progresses have demonstrated grand benefits of data-driven neural-based models for predicting spatiotemporal dynamics…

The Population-Based Structural Health Monitoring (PBSHM) paradigm has recently emerged as a promising approach to enhance data-driven assessment of engineering structures by facilitating transfer learning between structures with some…

The longitudinal analysis of patient response time course following doses of therapeutics is currently performed using Pharmacokinetic/Pharmacodynamic (PK/PD) methodologies, which requires significant human experience and expertise in the…

Pharmacometric models are pivotal across drug discovery and development, playing a decisive role in determining the progression of candidate molecules. However, the derivation of mathematical equations governing the system is a…

Real-time particle transverse momentum ($p_T$) estimation in high-energy physics demands algorithms that are both efficient and accurate under strict hardware constraints. Static machine learning models degrade under high pileup and lack…

Molecular property prediction (MPP) is a fundamental but challenging task in the computer-aided drug discovery process. More and more recent works employ different graph-based models for MPP, which have made considerable progress in…

Graph neural networks (GNNs) have demonstrated success in learning representations of brain graphs derived from functional magnetic resonance imaging (fMRI) data. However, existing GNN methods assume brain graphs are static over time and…

Graphs are a powerful data structure to represent relational data and are widely used to describe complex real-world data structures. Probabilistic Graphical Models (PGMs) have been well-developed in the past years to mathematically model…

This review discusses the current applications, advantages, and limitations of PBPK and PopPK models in radiopharmaceutical therapy (RPT). PBPK models simulate radiopharmaceutical kinetics by integrating prior physiological and drug…

Heterogeneous molecular entities and their interactions, commonly depicted as a network, are crucial for advancing our systems-level understanding of biology. With recent advancements in high-throughput data generation and a significant…

Flash points of organic molecules play an important role in preventing flammability hazards and large databases of measured values exist, although millions of compounds remain unmeasured. To rapidly extend existing data to new compounds…

We propose Dynamically Pruned Message Passing Networks (DPMPN) for large-scale knowledge graph reasoning. In contrast to existing models, embedding-based or path-based, we learn an input-dependent subgraph to explicitly model reasoning…

We introduce Bi-GNN for modeling biological link prediction tasks such as drug-drug interaction (DDI) and protein-protein interaction (PPI). Taking drug-drug interaction as an example, existing methods using machine learning either only…

In the field of pharmacokinetics and pharmacodynamics (PKPD) modeling, which plays a pivotal role in the drug development process, traditional models frequently encounter difficulties in fully encapsulating the complexities of drug…

Population pharmacokinetic (PK) modeling methods can be statistically classified as either parametric or nonparametric (NP). Each classification can be divided into maximum likelihood (ML) or Bayesian (B) approaches. In this paper we…

Graph neural networks (GNNs) are widely applied in graph data modeling. However, existing GNNs are often trained in a task-driven manner that fails to fully capture the intrinsic nature of the graph structure, resulting in sub-optimal node…

Since multidrug combination is widely applied, the accurate prediction of drug-drug interaction (DDI) is becoming more and more critical. In our method, we use graph to represent drug-drug interaction: nodes represent drug; edges represent…