相关论文: Mean Force Based Temperature Accelerated Sliced Sa…
Enhanced sampling methods such as metadynamics and umbrella sampling have become essential tools for exploring the configuration space of molecules and materials. At the same time, they have long faced a number of issues such as the…
Urbanization, climate change, and agricultural stress are increasing the demand for precise and timely environmental monitoring. Land Surface Temperature (LST) is a key variable in this context and is retrieved from remote sensing…
Transient absorption spectroscopy (TAS) is among the most common ultrafast photochemical experiments, but its interpretation remains challenging. In this work, we present an efficient and robust method for simulating TAS signals from first…
Fluid antenna systems (FAS) offer enhanced spatial diversity for next-generation wireless systems. However, acquiring accurate channel state information (CSI) remains challenging due to the large number of reconfigurable ports and the…
Distributed acoustic sensing (DAS) is a relatively new technology for recording stress wave propagation, with promising applications in both engineering and geophysics. DAS's ability to simultaneously collect high spatial resolution data…
Weak lensing mass-mapping is a useful tool to access the full distribution of dark matter on the sky, but because of intrinsic galaxy ellipticies and finite fields/missing data, the recovery of dark matter maps constitutes a challenging…
The dynamics of molecules are governed by rare event transitions between long-lived (metastable) states. To explore these transitions efficiently, many enhanced sampling protocols have been introduced that involve using simulations with…
Distributed Acoustic Sensing (DAS) is a novel technology that allows sampling of the seismic wavefield densely over a broad frequency band. This makes it an ideal tool for surface wave studies. In this study, we evaluate the potential of…
Molecular dynamics (MD) simulations are useful in obtaining thermodynamic and kinetic properties of bio-molecules but are limited by the timescale barrier, i.e., we may be unable to efficiently obtain properties because we need to run…
We introduce a new method to simulate the physics of rare events. The method, an extension of the Temperature Accelerated Molecular Dynamics, comes in use when the collective variables introduced to characterize the rare events are either…
We present a simple method to obtain optimal posterior distributions and improve the quality of Bayesian inference with reduced human and computational effort. Bayes' Theorem is reformulated in the language of statistical mechanics, wherein…
Innovative numerical scheme studied in this work enables to overcome two main limitations of Building Performance Simulation (BPS) programs as high computational cost and the choice of a very fine numerical grid. The method, called…
In the era of the James Webb Space Telescope (JWST), the dramatic improvement in the spectra of exoplanetary atmospheres demands a corresponding leap forward in our ability to analyze them: atmospheric retrievals need to be performed on…
Accurate prediction of materials phase diagrams from first principles remains a central challenge in computational materials science. Machine-learning interatomic potentials can provide near-DFT accuracy at a fraction of the cost, but their…
Recent progress has been made with Adaptive Multiple Importance Sampling (AMIS) methods that show improvement in effective sample size. However, consistency for the AMIS estimator has only been established in very restricted cases.…
The novel combination of a strongly-resonant optical metasurface with the MoS$_2$/WSe$_2$ hetero-bilayer is proposed for efficient free-space lasing enabled by the enhanced coupling between the optical and matter (exciton) states. The…
Energy landscapes provide a conceptual framework for structure prediction, and a detailed understanding of their topological features is necessary to develop efficient methods for their exploration. The ability to visualise these surfaces…
Fluid antenna system (FAS) has recently surfaced as a promising technology for the upcoming sixth generation (6G) wireless networks. Unlike traditional antenna system (TAS) with fixed antenna location, FAS introduces a flexible component in…
Multispectral transmission imaging provides strong benefits for early breast cancer screening. The frame accumulation method addresses the challenge of low grayscale and signal-to-noise ratio resulting from the strong absorption and…
We introduce the well-tempered ensemble (WTE) which is the biased ensemble sampled by well-tempered metadynamics when the energy is used as collective variable. WTE can be designed so as to have approximately the same average energy as the…