diffusion models

Diffusion-Model-Guided Adaptive Sampling of Rare Conformational States in Adenylate Kinase

Efficiently exploring the rare conformational states of biomolecules remains a central challenge in molecular dynamics simulation. Here we show, using adenylate kinase as a methodological testbed, that the static structural scores conventionally used to prioritize diffusion-modelgenerated candidates have essentially no...

Associations between pelvic MRI findings and symptom presence in uterine leiomyoma and adenomyosis: a quantitative analysis

To evaluate the relationship between pelvic MRI findings and symptom presence in patients with leiomyoma and adenomyosis, and to determine whether these imaging parameters are independently associated with the presence of symptoms. This single-center retrospective study enrolled 150 patients who underwen...

Co‐Assembled Helical Polymer Nanofibers Enable Efficient CO 2 Photoreduction Through Interchain Energy Transfer

ABSTRACT One‐dimensional (1D) nanofibers have shown bright prospects for artificial CO 2 photoreduction but still face formidable challenge in achieving high performance. Herein, a series of polymer nanofibers are prepared via the helical co‐assembly of chiral poly{1,2‐bis(4‐ethynylphenyl)‐1,2‐diphenylethene‐ co ‐( S )...

Structure-Transport Relationships in Aqueous Fructose Solutions: A Combined Molecular Dynamics and NMR Diffusion Study

Abstract Fructose is widely used in the food industry and is proposed as a sustainable biomass feedstock for chemical manufacturing. Upon dissolution in water, it undergoes mutarotation into different tautomers, primarily β-d-fructopyranose (68%) and β-d-fructofuranose (22%), as well as into the linear keto d-fructose...

pH-responsive dual-layered chitosan/Tween 80 nanoemulsions for gastrointestinal targeted delivery of curcumin

Curcumin's application is severely hindered by its hydrophobicity, poor solubility and rapid degradation. This study developed a pH-responsive, dual-layered curcumin-chitosan nanoemulsion (nCCURs) system using the phase inversion temperature method coupled with probe ultrasonication. The platform comprises a curcumin...

Debt, Power, and Play: Modeling Sovereign Restructuring with Creditors and the IMF

This paper develops a continuous-time stochastic model of sovereign debt sustainability with endogenous restructuring and an active multilateral lender. The sovereign interacts with two heterogeneous creditor classes and the IMF within a dynamic stochastic game featuring jump–diffusion uncertainty. Fiscal income, debt...

White matter hyperintensity radiomics predicts 90-day diffusion-weighted imaging-confirmed acute ischemic stroke after diffusion-weighted imaging-negative transient ischemic attack: preliminary findings from a retrospective machine-learning study

Preliminary findings indicate that T2-FLAIR WMH radiomics may provide promising internal discrimination for predicting 90-day DWI-confirmed AIS after DWI-negative TIA in this selected high-risk cohort.

Comparison of Continuous‐Time Random Walk and Fractional Order Calculus Diffusion Models for Preoperative Breast Lesion Characterization: Diagnosis, Biomarker Prediction and Molecular Subtyping

ABSTRACT Background Accurate preoperative characterization of breast lesions is important for individualized management. The conventional monoexponential (Mono) model has limited ability to capture the complex microstructure of lesions. Non‐Gaussian diffusion models, including continuous‐time random walk (CTRW) and fra...

AdaDiff-VLA: Hybrid Reasoning via Mode Policy Learning for Vision-Language-Action Models

Computationally efficient multiphysics electro-opto-thermal drift-diffusion models for short pulse and continuous wave excitation applied to MUTC photodetectors

We present two models for analyzing the dynamics of photodetectors. One model applies when the photodetector is illuminated by a train of optical pulses whose duration is short compared to the impulse response; the other model applies when the optical excitation is effectively continuous. The first major contribution o...

Impact of molecular diffusion, non-Darcy flow, and CO₂ solubility on core-scale CO₂ injection performance: a compositional simulation study

Spatial pattern and structural transformation of industrial carbon dioxide emissions in China

Abstract Industrial carbon emissions are a critical component of China’s carbon peaking and carbon neutrality strategy, yet their long-term spatial evolution and underlying drivers remain insufficiently understood. Using the China City Greenhouse Gas (CCG) dataset and urban statistical data for 2005–2020, this study in...