相关论文: Beyond MD17: the reactive xxMD dataset

Scientific machine learning (SciML) increasingly requires models that capture multimodal conditional uncertainty arising from ill-posed inverse problems, multistability, and chaotic dynamics. While recent work has favored highly expressive…

The ability to accurately model interatomic interactions in large-scale systems is fundamental to understanding a wide range of physical and chemical phenomena, from drug-protein binding to the behavior of next-generation materials. While…

Obtaining the exciton dynamics of large photosynthetic complexes by using mixed quantum mechanics/molecular mechanics (QM/MM) is computationally demanding. We propose a machine learning technique, multi-layer perceptrons, as a tool to…

Appropriately identifying and treating molecules and materials with significant multi-reference (MR) character is crucial for achieving high data fidelity in virtual high throughput screening (VHTS). Nevertheless, most VHTS is carried out…

For classical many-body systems subject to Brownian dynamics we develop a superadiabatic dynamical density functional theory (DDFT) for the description of inhomogeneous fluids out-of-equilibrium. By explicitly incorporating the dynamics of…

Now published in Nature Communications DOI: https://doi.org/10.1038/s41467-026-69345-9 Large-scale visual neural datasets such as the Natural Scenes Dataset (NSD) are boosting computational neuroscience research by enabling models of the…

Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…

A central challenge in materials science is characterizing chemical processes that are elusive to direct measurement, particularly in functional materials operating under realistic conditions. Here, we demonstrate that mechanical strain…

Datasets in the Natural Sciences are often curated with the goal of aiding scientific understanding and hence may not always be in a form that facilitates the application of machine learning. In this paper, we identify three trends within…

In spite of numerous scientific and practical applications, there is still no comprehensive theoretical description of the nuclear fission process based solely on protons, neutrons and their interactions. The most advanced simulations of…

The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…

Modeling the structure and events of the physical world constitutes a fundamental objective of neural networks. Among the diverse approaches, Graph Network Simulators (GNS) have emerged as the leading method for modeling physical phenomena,…

Nucleon momentum distributions (NMDs) reveal essential information about Fermi motion and short-range correlations (SRCs). In extracting NMDs from inclusive electron scattering data, theoretical analyses, such as the scaling analysis, are…

Simulating large molecular systems over long timescales requires force fields that are both accurate and efficient. In recent years, E(3) equivariant neural networks have lifted the tension between computational efficiency and accuracy of…

Density functional theory (DFT) became a universal approach to compute ground-state and excited configurations of many-electron systems held together by an external one-body potential in condensed-matter, atomic, and molecular physics. At…

At the heart of neural network force fields (NNFFs) is the architecture of neural networks, where the capacity to model complex interactions is typically enhanced through widening or deepening multilayer perceptrons (MLPs) or by increasing…

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…

Predictive computational modeling of polymer materials is necessary for the efficient design of composite materials and the corresponding processing methods. Molecular dynamics (MD) modeling is especially important for establishing accurate…

Molecular Dynamics (MD) simulations are a powerful tool for studying matter at the atomic scale. However, to simulate solids, an initial atomic structure is crucial for the successful execution of MD simulations, but can be difficult to…

Conical intersections play central roles in photoinduced reactions. However, comprehensive conical-intersection datasets that could advance our understanding of excited-state reaction processes remain scarce. To address this gap, we…