相关论文: Physiologically Informed Deep Learning: A Multi-Sc…

Predicting whether a molecule can cross the blood-brain barrier (BBB) is a key step in early-stage neuro-pharmaceutical design, directly influencing the efficiency and success rate of drug development. Traditional methods based on…

Recent advances of data-driven machine learning have revolutionized fields like computer vision, reinforcement learning, and many scientific and engineering domains. In many real-world and scientific problems, systems that generate data are…

Physics-informed machine learning typically integrates physical priors into the learning process by minimizing a loss function that includes both a data-driven term and a partial differential equation (PDE) regularization. Building on the…

Data driven approaches have the potential to make modeling complex, nonlinear physical phenomena significantly more computationally tractable. For example, computational modeling of fracture is a core challenge where machine learning…

Artificial intelligence (AI) is increasingly used in every stage of drug development. One challenge facing drug discovery AI is that drug pharmacokinetic (PK) datasets are often collected independently from each other, often with limited…

Data-driven methods have become increasingly more prominent for musculoskeletal modelling due to their conceptually intuitive simple and fast implementation. However, the performance of a pre-trained data-driven model using the data from…

The identification and property prediction of chemical molecules is of central importance in the advancement of drug discovery and material science, where the tandem mass spectrometry technology gives valuable fragmentation cues in the form…

The extraction and standardization of pharmacokinetic (PK) information from scientific literature remain significant challenges in computational pharmacology, which limits the reliability of data-driven models in drug development. Large…

Predictive dosimetry is central to enabling personalized radiopharmaceutical therapy (RPT), particularly in prostate specific membrane antigen (PSMA) targeted theranostics. In this work, we develop a three layer computational framework that…

Drug repurposing is often framed as a candidate identification task, but existing approaches provide limited guidance for distinguishing biologically plausible candidates from historically well-connected ones. Here we introduce DrugKLM, a…

The role of Artificial Intelligence (AI) is growing in every stage of drug development. Nevertheless, a major challenge in drug discovery AI remains: Drug pharmacokinetic (PK) and Drug-Target Interaction (DTI) datasets collected in…

The identification of reproducible biological patterns from high-dimensional data is a bottleneck for understanding the biology of complex illnesses such as schizophrenia. To address this, we developed a biologically informed, multi-stage…

We present a novel approach to modeling the ground state mass of atomic nuclei based directly on a probabilistic neural network constrained by relevant physics. Our Physically Interpretable Machine Learning (PIML) approach incorporates…

Artificial intelligence (AI) technology has demonstrated remarkable potential in drug dis-covery, where pharmacokinetics plays a crucial role in determining the dosage, safety, and efficacy of new drugs. A major challenge for AI-driven drug…

Model-informed precision dosing (MIPD) is a quantitative dosing framework that combines prior knowledge on the drug-disease-patient system with patient data from therapeutic drug/ biomarker monitoring (TDM) to support individualized dosing…

By leveraging neural networks, the emerging field of scientific machine learning (SciML) offers novel approaches to address complex problems governed by partial differential equations (PDEs). In practical applications, challenges arise due…

One of the key requirements for incorporating machine learning into the drug discovery process is complete reproducibility and traceability of the model building and evaluation process. With this in mind, we have developed an end-to-end…

Process-based models (PBMs) and deep learning (DL) are two key approaches in agricultural modelling, each offering distinct advantages and limitations. PBMs provide mechanistic insights based on physical and biological principles, ensuring…

Physics-informed machine learning (PIML) integrates partial differential equations (PDEs) into machine learning models to solve inverse problems, such as estimating coefficient functions (e.g., the Hamiltonian function) that characterize…

Accurately predicting molecular properties is a challenging but essential task in drug discovery. Recently, many mono-modal deep learning methods have been successfully applied to molecular property prediction. However, the inherent…