相关论文: Advancing Universal Deep Learning for Electronic-S…

We present a benchmark designed to evaluate the predictive capabilities of universal machine learning interatomic potentials across systems of varying dimensionality. Specifically, our benchmark tests zero- (molecules, atomic clusters,…

Machine learning has emerged as a powerful approach in materials discovery. Its major challenge is selecting features that create interpretable representations of materials, useful across multiple prediction tasks. We introduce an…

There has been increasing interest in methodologies that incorporate physics priors into neural network architectures to enhance their modeling capabilities. A family of these methodologies that has gained traction are Hamiltonian neural…

In this paper, training a neural network is identified, exactly, as a search through Hamilton--Jacobi initial-value problems: each gradient step selects the initial data of a viscous Hamilton--Jacobi equation whose Hopf--Cole propagator…

Recent techniques on implicit geometry representation learning and neural rendering have shown promising results for 3D clothed human reconstruction from sparse video inputs. However, it is still challenging to reconstruct detailed surface…

In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…

Ab initio calculations are fundamentally bottlenecked for large systems by the steep computational scaling of solving self-consistent field (SCF) equations. While machine learning offers potential accelerations, existing methods often…

If machine failures can be detected preemptively, then maintenance and repairs can be performed more efficiently, reducing production costs. Many machine learning techniques for performing early failure detection using vibration data have…

The expansiveness of compositional phase space is too vast to fully search using current theoretical tools for many emergent problems in condensed matter physics. The reliance on a deep chemical understanding is one method to identify local…

A machine learning-accelerated high-throughput (HTP) workflow for the discovery of magnetic materials is presented. As a test case, we screened quaternary and all-$d$ Heusler compounds for stable compounds with large magnetocrystalline…

In this study, a machine learning-based technique is developed to reduce the computational cost required to explore large design spaces of substitutional alloys. The first advancement is based on a neural network approach to predict the…

The efficient validation of quantum devices is critical for emerging technological applications. In a wide class of use-cases the precise engineering of a Hamiltonian is required both for the implementation of gate-based quantum information…

High-throughput quantum-chemical calculations underpin modern molecular modelling, materials discovery, and machine-learning workflows, yet even semi-empirical methods become restrictive when many molecules must be evaluated. Here we report…

Accurate and efficient temperature prediction is critical for optimizing the preheating process of PET preforms in industrial microwave systems prior to blow molding. We propose a novel deep learning framework for generalized temperature…

Advances in robotics, artificial intelligence, and machine learning are ushering in a new age of automation, as machines match or outperform human performance. Machine intelligence can enable businesses to improve performance by reducing…

Transformers replace recurrence with a memory that grows with sequence length and self-attention that enables ad-hoc lookups over past tokens. Consequently, they lack an inherent incentive to compress history into compact latent states with…

In the present work, we propose a self-optimization wavelet-learning method (SO-W-LM) with high accuracy and efficiency to compute the equivalent nonlinear thermal conductivity of highly heterogeneous materials with randomly hierarchical…

Determining the 3D structures of biological molecules is a key problem for both biology and medicine. Electron Cryomicroscopy (Cryo-EM) is a promising technique for structure estimation which relies heavily on computational methods to…

Machine learning has demonstrated great power in materials design, discovery, and property prediction. However, despite the success of machine learning in predicting discrete properties, challenges remain for continuous property prediction.…

Vision-Language Foundation Models (VLFMs) exhibit remarkable generalization, yet their direct application to medical ultrasound is severely hindered by a profound modality gap. The unique acoustic physics of ultrasound, characterized by…