相关论文: Augmentation of Universal Potentials for Broad App…

This article exposes the failure of some big neural networks to leverage added capacity to reduce underfitting. Past research suggest diminishing returns when increasing the size of neural networks. Our experiments on ImageNet LSVRC-2010…

Recurrent neural networks are powerful models for processing sequential data, but they are generally plagued by vanishing and exploding gradient problems. Unitary recurrent neural networks (uRNNs), which use unitary recurrence matrices,…

Supported nanoparticle catalysts are widely used in the chemical industry. Computational modeling of supported nanoparticles based on density functional theory (DFT) often involves structural searches of stable local minimum energy…

Machine learning interatomic potentials have revolutionized complex materials design by enabling rapid exploration of material configurational spaces via crystal structure prediction with ab initio accuracy. However, critical challenges…

Interacting defect systems are ubiquitous in materials under realistic scenarios, yet gaining an atomic-level understanding of these systems from a computational perspective is challenging - it often demands substantial resources due to the…

Modern deep neural networks (DNNs) represent a formidable challenge for theorists: according to the commonly accepted probabilistic framework that describes their performance, these architectures should overfit due to the huge number of…

Machine learning techniques are used to predict theoretical constraints such as unitarity and boundedness from below in extensions of the Standard Model. This approach has proven effective for models incorporating additional SU(2) scalar…

Neural networks allow Q-learning reinforcement learning agents such as deep Q-networks (DQN) to approximate complex mappings from state spaces to value functions. However, this also brings drawbacks when compared to other function…

Potential Based Reward Shaping combined with a potential function based on appropriately defined abstract knowledge has been shown to significantly improve learning speed in Reinforcement Learning. MultiGrid Reinforcement Learning (MRL) has…

The 7\times7 reconstruction of the Si(111) surface represents arguably the most fascinating surface reconstruction so far observed in nature. Yet, the atomistic mechanism underpinning its formation remains unclear after it was discovered…

A Gaussian approximation machine learning interatomic potential for platinum is presented. It has been trained on DFT data computed for bulk, surfaces and nanostructured platinum, in particular nanoparticles. Across the range of tested…

Interatomic potential models based on machine learning (ML) are rapidly developing as tools for materials simulations. However, because of their flexibility, they require large fitting databases that are normally created with substantial…

We present evidence that learned density functional theory (``DFT'') force fields are ready for ground state catalyst discovery. Our key finding is that relaxation using forces from a learned potential yields structures with similar or…

Electronic structure is ubiquitously obtained via density functional theory (DFT), where the charge density plays a central role. This work presents EdenGNN (Equivariant Density Graph Neural Network), a machine learning (ML) charge density…

Deep learning has led to a paradigm shift in artificial intelligence, including web, text and image search, speech recognition, as well as bioinformatics, with growing impact in chemical physics. Machine learning in general and deep…

The success of first principles electronic structure calculation for predictive modeling in chemistry, solid state physics, and materials science is constrained by the limitations on simulated length and time scales due to computational…

Density functional theory (DFT) is used in thousands of papers each year, yet lack of universality reduces DFT's predictive capacity, and functionals may produce energy-density imbalances. The absolute electronegativity (\chi) and hardness…

We introduce surrogate functionals: machine-learned energy functionals for orbital-free density functional theory (OF-DFT) which are defined not by universal fidelity to a physical reference, but merely by the requirement that density…

We study a surface defect in the free and critical $O(N)$ vector models, defined by adding a quadratic perturbation localized on a two-dimensional subspace of the $d$-dimensional CFT. We compute the beta function for the corresponding…

Aimed at explaining the surprisingly good generalization behavior of overparameterized deep networks, recent works have developed a variety of generalization bounds for deep learning, all based on the fundamental learning-theoretic…