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Individual components such as cells, particles, or agents within a larger system often require detailed understanding of their relative position to act accordingly, enabling the system as a whole to function in an organised and efficient…

Nonequilibrium steady state of isothermal biochemical cycle kinetics has been extensively studied, but much less investigated under non-isothermal conditions. However, once the heat exchange between subsystems is rather slow, the isothermal…

We explore layered strongly correlated materials as a platform to identify and control unconventional heat transfer phenomena. We demonstrate that these systems can be tailored to sustain a wide spectrum of heat transport regimes, ranging…

This work presents a diffusion transformer framework for data-driven structural topology optimization that combines the accuracy of physics-based methods with the efficiency of generative deep learning. Conventional approaches such as the…

Temperature is a fundamental regulator of chemical and biochemical kinetics, yet capturing nonlinear thermal effects directly from experimental data remains a major challenge due to limited throughput and model flexibility. Recent advances…

By means of molecular-dynamics simulations, temperature driven diffusionless structural phase transitions in equi- and nearly equiatomic ordered nickel-titanium alloys were investigated. For this purpose, a model potential from the…

The discerning behavior of living systems relies on accurate interactions selected from the lot of molecular collisions occurring in the cell. To ensure the reliability of interactions, binding partners are classically envisioned as finely…

Metal-insulator transition (MIT) materials are a useful platform for emerging microelectronic, optoelectronic, and neuromorphic devices, but their discovery is hindered by the high computational cost of electronic structure modeling, the…

Calculation of phase diagrams is one of the fundamental tools in alloy design---more specifically under the framework of Integrated Computational Materials Engineering. Uncertainty quantification of phase diagrams is the first step required…

Amorphous silica (a-SiO$_2$) is a foundational disordered material for which the thermal transport properties are important for various applications. To accurately model the interatomic interactions in classical molecular dynamics (MD)…

Nonlinear dynamics procedures as well as spectral-correlation analysis are used for the acoustical response of consecutive physical-chemical stages of the organic self-propagating high-temperature synthesis. The transient nature of…

With the popularity of electric vehicles, the demand for lithium-ion batteries is increasing. Temperature significantly influences the performance and safety of batteries. Battery thermal management systems can effectively control the…

Advances in generative artificial intelligence are transforming how metal-organic frameworks (MOFs) are designed and discovered. This Perspective introduces the shift from laborious enumeration of MOF candidates to generative approaches…

A system responding to a stochastic driving signal can be interpreted as computing, by means of its dynamics, an implicit model of the environmental variables. The system's state retains information about past environmental fluctuations,…

Machine learning is becoming increasingly important for nonlinear system identification, including dynamical systems with spatially distributed outputs. However, classical identification and forecasting approaches become markedly less…

The temporal analysis of products reactor provides a vast amount of transient kinetic information that may be used to describe a variety of chemical features including the residence time distribution, kinetic coefficients, number of active…

The beam-ion interaction is a potential limitation of beam performance in electron accelerators, especially where the beam emittance is of a great concern in future ultra-low emittance light source. "Conventionally", the beam instability…

Machine learning has become a central technique for modeling in science and engineering, either complementing or as surrogates to physics-based models. Significant efforts have recently been devoted to models capable of predicting field…

First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…

The ability to predict the future trajectories of traffic participants is crucial for the safe and efficient operation of autonomous vehicles. In this paper, a diffusion-based generative model for multi-agent trajectory prediction is…