相关论文: Interatomic potential development for topological …

We follow the evolution of the Ionization Potential (IP) for the paradigmatic quasi-one-dimensional trans-acetylene family of conjugated molecules, from short to long oligomers and to the infinite polymer trans-poly-acetylene (TPA). Our…

We report that single interatomic potential, developed using Gaussian regression of density functional theory calculation data, has high accuracy and flexibility to describe phonon transport with ab initio accuracy in two different…

Machine Learning Interatomic Potentials (MLIP) are a novel in silico approach for molecular property prediction, creating an alternative to disrupt the accuracy/speed trade-off of empirical force fields and density functional theory (DFT).…

The accuracy of classical physical property predictions using molecular dynamics simulations is determined by the quality of the interatomic potentials. Here we introduce a training approach for empirical interatomic potentials (EIPs) which…

Accurately modeling the structural reconstruction and thermodynamic behavior of van der Waals (vdW) heterostructures remains a significant challenge due to the limitations of conventional force fields in capturing their complex mechanical,…

Learning-to-learn (L2L), defined as progressively faster learning across similar tasks, is fundamental to both neuroscience and artificial intelligence. However, its neural basis remains elusive, as most studies emphasize neural population…

We use a recently-developed machine-learned Moment Tensor Potential (MTP) trained on data generated with the density functional theory (DFT) and tailored to amorphous silicon coupled with the Activation-Relaxation Technique nouveau (ARTn)…

This paper demonstrates that continual relearning of control policies using incremental deep reinforcement learning (RL) can improve policy learning for non-stationary processes. We demonstrate this approach for a data-driven 'smart…

We employ four-component spinor relativistic equation-of-motion coupled-cluster (EOMCC) method within the single- and double- excitation approximation to calculate the single ionization potentials (IPs) and double ionization potentials…

We propose an active learning architecture for robots, capable of organizing its learning process to achieve a field of complex tasks by learning sequences of motor policies, called Intrinsically Motivated Procedure Babbling (IM-PB). The…

Many science and engineering problems rely on expensive computational simulations, where a multi-fidelity approach can accelerate the exploration of a parameter space. We study efficient allocation of a simulation budget using a Gaussian…

Decentralized Federated Learning (DFL) remains highly vulnerable to adaptive backdoor attacks designed to bypass traditional passive defense metrics. To address this limitation, we shift the defensive paradigm toward a novel active,…

Machine-learned interatomic potentials (MLIPs) have rapidly progressed in accuracy, speed, and data efficiency in recent years. However, training robust MLIPs in multicomponent systems still remains a challenge. In this work, we train a…

We present Atomic Cluster Expansion (ACE) and MACE models trained on a new dataset of Density Functional Theory (DFT) calculations, constructed for the task of studying the mobility of dislocations in Indium Phosphide (InP). The models are…

Wave Energy Converters, particularly point absorbers, have emerged as one of the most promising technologies for harvesting ocean wave energy. Nevertheless, achieving high conversion efficiency remains challenging due to the inherently…

Phase change materials such as Ge$_{2}$Sb$_{2}$Te$_{5}$ (GST) are ideal candidates for next-generation, non-volatile, solid-state memory due to the ability to retain binary data in the amorphous and crystal phases, and rapidly transition…

There has been increasing interest in the integrated information theory (IIT) ofconsciousness, which hypothesizes that consciousness is integrated information withinneuronal dynamics. However, the current formulation of IIT poses both…

Active learning for machine-learning interatomic potentials (MLIPs) must address several challenges to be practical: scaling to large candidate pools, leveraging energy-force supervision, and maintaining robustness when candidate pools are…

Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential…

Spectral induced polarization (SIP) is a geophysical method used to characterize subsurface materials. It measures the frequency-dependent complex resistivity of rocks and soils through the application of a small alternating current in the…