Results 141 to 150 of about 255,160 (310)

Diffusion‐Based Generative Model With Scaffold‐Hopping Strategy Yields Highly Potent Bioactive Molecules

Advanced Science, EarlyView.
SMarT‐Diff introduces a multi‐objective generative paradigm that integrates scaffold hopping with structure‐aware scoring to enable controlled exploration beyond the training distribution. The framework consistently balances drug‐likeness, synthesizes accessibility and bioactivity, yielding chemically diverse candidates with enhanced properties.
Yuwei Yang, Xiaoqing Gong, Shukai Gu, Jing Li, Bo Liu, Yanan Tian, Qianqian Zhang, Xiaojun Yao, Huanxiang Liu   +8 more
wiley   +1 more source

Markov chain Monte Carlo methods for hierarchical clustering of dynamic causal models. [PDF]

Hum Brain Mapp, 2021
Yao Y, Stephan KE.
europepmc   +1 more source

Enhanced Stability in Zero‐Excess Li‐Metal Batteries via Prelithiated Carbon Nanofiber Interlayers

Advanced Science, EarlyView.
Carbon nanofibers carbonized at 700°C show Li metal deposition predominantly on the side facing the Cu current collector. During delithiation, Li agglomerates remain as inactive lithium on the fiber surface. This behavior can be changed by a modified n‐Buli prelithiation without a washing step, suppressing dead Li formation and therefore enabling ...
Sandro Schöner, Marius Ast, Vera Michaela Barysch, Rebecca Erkes, Jule Meier‐Merziger, Pengfei Cao, Joachim Mayer, Josef Granwehr, Fabian Jeschull, Hermann Tempel, Shicheng Yu, Rüdiger‐A. Eichel   +11 more
wiley   +1 more source

Bayesian Adaptive Hamiltonian Monte Carlo with an Application to High-Dimensional BEKK GARCH Models [PDF]

Hamiltonian Monte Carlo (HMC) is a recent statistical procedure to sample from complex distributions. Distant proposal draws are taken in a equence of steps following the Hamiltonian dynamics of the underlying parameter space, often yielding superior ...
John Maheu, Martin Burda
core   +2 more sources

Monte Carlo Simulations for Real Estate Valuation [PDF]

We use the Adjusted Present Value (APV) method with Monte Carlo simulations for real estate valuation purposes. Monte Carlo simulations make it possible to incorporate the uncertainty of valuation parameters, in particular of future cash flows, of ...
Elion Jani, Martin Hoesli, André Bender
core  

A Data‐Driven Inverse Design Methodology for Magnetic Soft Millirobots Navigating in Confined Spaces

Advanced Science, EarlyView.
A data‐efficient inverse design framework automates the optimization of magnetic soft millirobots for confined‐space navigation. Integrating a physics‐based Cosserat rod model with Bayesian optimization efficiently identifies high‐performance geometries.
Ziyu Ren, Hong Wang, Chak Wang Tse, Yi Zheng, Xi Chen, Wenqi Hu   +5 more
wiley   +1 more source

The valuation of exotic barrier options and American options using Monte Carlo simulation [PDF]

Monte Carlo simulation is a widely used numerical method for valuing financial derivatives. It can be used to value high-dimensional options or complex path-dependent options.
Chirayukool, Pokpong
core  

Self‐Adaptive Non‐Flammable Wallpaper With Layered Bead‐Network Structure for Light Path Modulation Enabling on‐Demand Building Thermal Management

Advanced Science, EarlyView.
A layered bead‐network wallpaper is designed to modulate the light propagation path, overcoming the color residue limitations of thermochromic components for efficient automatic switching between radiative cooling and solar heating modes. The layered bead‐network wallpaper provides passive, all‐season thermal regulation while offering self‐cleaning and
Jianyu Wu, Linmin Xia, Jiankun Wu, Yuying Yang, Wuhong Zhong, Jianguo Li, Yan Yu, Rilong Yang   +7 more
wiley   +1 more source

A new method to improve the accuracy of radioactivity of sample

四川大学学报. 自然科学版, 2019
Detection efficiency of gamma rays is an important factor to affect the measurement accuracy of radioactivity. There are two methods to acquire detection efficiency currently, the standard sample method and Monte Carlo method. Both methods have their own
ZHONG Wan-Bing, XU Jia-Yun, BAI Li-Xin
doaj  

Random Gel'fand Approximation Between Anisotropic Spaces and Function Spaces With Mixed Smoothness

Journal of Function Spaces
This paper investigates the complexity associated with function approximation between anisotropic spaces and spaces of mixed smoothness within the framework of adaptive Monte Carlo methods.
Bo Feng, Jiayi Qiu, Guanggui Chen, Yanyan Xu   +3 more
doaj   +1 more source