相关论文: Applying universal scaling laws to identify the be…

The scaling of the fundamental limits of the second hyperpolarizability is used to define the intrinsic second hyperpolarizability, which aids in identifying material classes with ultralarge nonlinear-optical response per unit of molecular…

Using machine learning (ML) to construct interatomic interactions and thus potential energy surface (PES) has become a common strategy for materials design and simulations. However, those current models of machine learning interatomic…

The use of machine learning models in system identification has increased due to their ability to approximate complex nonlinear dynamics with high accuracy. However, often it is not clear how the performance of trained models scales with…

Molecular Representation Learning (MRL) has emerged as a powerful tool for drug and materials discovery in a variety of tasks such as virtual screening and inverse design. While there has been a surge of interest in advancing model-centric…

The enormous energy demand of artificial intelligence is driving the development of alternative hardware for deep learning. Physical neural networks try to exploit physical systems to perform machine learning more efficiently. In…

In this work, we provide a sharp theory of scaling laws for two-layer neural networks trained on a class of hierarchical multi-index targets, in a genuinely representation-limited regime. We derive exact information-theoretic scaling laws…

Systematic exploration of amorphous ABC heterostructures revealed that nanoscale morphological modifications markedly improved their artificial bulk second-order susceptibility. These amorphous birefringent heterostructures were fabricated…

The Materials Project crystal structure database has been searched for materials possessing layered motifs in their crystal structures using a topology-scaling algorithm. The algorithm identifies and measures the sizes of bonded atomic…

Nonlinear optical (NLO) materials are essential for many photonic, telecommunication, and laser technologies, yet discovering better NLO molecules is computationally challenging due to the vast chemical space and competing objectives. We…

Neural scaling laws aim to characterize how out-of-sample error behaves as a function of model and training dataset size. Such scaling laws guide allocation of a computational resources between model and data processing to minimize error.…

We study the conformational properties of complex polymer macromolecules, consisting in general of $n$ subsequently connected chains (blocks) of different lengths and distinct chemical structure. Depending on the solvent conditions, the…

Nonlinear optics is essential for many recent photonic technologies. Here, we introduce a novel multi-scale approach to simulate the nonlinear optical response of molecular nanomaterials combining ab initio quantum-chemical and classical…

We discuss the universal scaling laws of order parameter fluctuations in any system in which the second-order critical behaviour can be identified. These scaling laws can be derived rigorously for equilibrium systems when combined with the…

Neural network-based emulators for the inference of stellar parameters and elemental abundances represent an increasingly popular methodology in modern spectroscopic surveys. However, these approaches are often constrained by their…

A set of molecular descriptors whose length is independent of molecular size is developed for machine learning models that target thermodynamic and electronic properties of molecules. These features are evaluated by monitoring performance…

Growth patterns of complex systems predict how they change in sizes, numbers, masses, etc. Understanding growth is important, especially for many biological, ecological, urban, and socioeconomic systems. One noteworthy growth behavior is…

Hyperuniform systems are distinguished by an unusually strong suppression of large-scale density fluctuations and, consequently, display a high degree of uniformity at the largest length scales. In some cases, however, enhanced uniformity…

We present a full formalism for the calculation of the linear and second-order optical response for semiconductors and insulators. The expressions for the optical susceptibilities are derived within perturbation theory. As a starting point…

We consider a noninteracting disordered system designed to model particle diffusion, relaxation in glasses, and impurity bands of semiconductors. Disorder originates in the random spatial distribution of sites. We find strong numerical…

We present a functional form (that we refer to as a Unified Neural Scaling Law (UNSL)) that accurately models and extrapolates the scaling behaviors of deep neural networks as multiple dimensions all vary simultaneously (i.e. how the…