相关论文: Automatic selection of active spaces for strongly …

Machine learning (ML)-based interatomic potentials are currently garnering a lot of attention as they strive to achieve the accuracy of electronic structure methods at the computational cost of empirical potentials. Given their generic…

The rise of machine learning (ML) has created an explosion in the potential strategies for using data to make scientific predictions. For physical scientists wishing to apply ML strategies to a particular domain, it can be difficult to…

We present a machine learning-based approach for characterising the environment that affects the dynamics of an open quantum system. We focus on the case of an exactly solvable spin-boson model, where the system-environment interaction,…

We use machine learning to enable large-scale molecular dynamics (MD) of a correlated electron model under the Gutzwiller approximation scheme. This model exhibits a Mott transition as a function of on-site Coulomb repulsion $U$. The…

Active systems, which are driven out of equilibrium by local non-conservative forces, can adopt unique behaviors and configurations. An important challenge in the design of novel materials which utilize such properties is to precisely…

In order to find a fast and reliable method for selecting metal poor galaxies (MPGs), especially in large surveys and huge database, an Artificial Neural Network (ANN) method is applied to a sample of star-forming galaxies from the Sloan…

The size of chemical compound space is too large to be probed exhaustively. This leads high-throughput protocols to drastically subsample and results in sparse and non-uniform datasets. Rather than arbitrarily selecting compounds, we…

Accurate free energy representations are crucial for understanding phase dynamics in materials. We employ a scale-bridging approach to incorporate atomistic information into our free energy model by training a neural network on DFT-informed…

Global optimization of crystal compositions is a significant yet computationally intensive method to identify stable structures within chemical space. The specific physical properties linked to a three-dimensional atomic arrangement make…

Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…

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…

We introduce the atomic valence active space (AVAS), a simple and well-defined automated technique for constructing active orbital spaces for use in multi-configuration and multireference (MR) electronic structure calculations. Concretely,…

Cyber-physical systems (CPSs) are naturally modelled as reactive systems with nondeterministic and probabilistic dynamics. Model-based verification techniques have proved effective in the deployment of safety-critical CPSs. Central for a…

Spherically-symmetric atom-centered descriptors of atomic environments have been widely used for constructing potential or free energy surfaces of atomistic and colloidal systems and to characterize local structures using machine learning…

Important classes of active matter systems can be modeled using kinetic theories. However, kinetic theories can be high dimensional and challenging to simulate. Reduced-order representations based on tracking only low-order moments of the…

Machine learning interatomic potentials (MLIPs) provide an effective approach for accurately and efficiently modeling atomic interactions, expanding the capabilities of atomistic simulations to complex systems. However, a priori feature…

In the presence of strong electronic spin correlations, the hyperfine interaction imparts long-range coupling between nuclear spins. Efficient protocols for the extraction of such complex information about electron correlations via magnetic…

Machine learning advances chemistry and materials science by enabling large-scale exploration of chemical space based on quantum chemical calculations. While these models supply fast and accurate predictions of atomistic chemical…

Machine learning potentials (MLPs) achieve near first-principles accuracy but often fail for atomic environments outside the training distribution. Active learning can mitigate this limitation; however, its application to large-scale…

The density-matrix renormalization group (DMRG) method, which can deal with a large active space composed of tens of orbitals, is nowadays widely used as an efficient addition to traditional complete active space (CAS)-based approaches. In…