相关论文: Beyond Atoms: Evaluating Electron Density Represen…

Entanglement is a key quantity for characterizing quantum correlations in particle scattering processes, but its direct evaluation is computationally demanding on quantum hardware. In this work, we investigate whether fermion density…

We propose a light-weight deep convolutional neural network (CNN) to estimate the cosmological parameters from simulated 3-dimensional dark matter distributions with high accuracy. The training set is based on 465 realizations of a cubic…

We explore why deep convolutional neural networks (CNNs) with small two-dimensional kernels, primarily used for modeling spatial relations in images, are also effective in speech recognition. We analyze the representations learned by deep…

The answers to many unsolved problems lie in the intractable chemical space of molecules and materials. Machine learning techniques are rapidly growing in popularity as a way to compress and explore chemical space efficiently. One of the…

We show that deep convolutional neural networks (CNN) can massively outperform traditional densely-connected neural networks (both deep or shallow) in predicting eigenvalue problems in mechanics. In this sense, we strike out in a new…

Predicting electronic energies, densities, and related chemical properties can facilitate the discovery of novel catalysts, medicines, and battery materials. By developing a physics-inspired equivariant neural network, we introduce a method…

We show dense voxel embeddings learned via deep metric learning can be employed to produce a highly accurate segmentation of neurons from 3D electron microscopy images. A "metric graph" on a set of edges between voxels is constructed from…

Computer Aided Diagnosis has emerged as an indispensible technique for validating the opinion of radiologists in CT interpretation. This paper presents a deep 3D Convolutional Neural Network (CNN) architecture for automated CT scan-based…

Density based representations of atomic environments that are invariant under Euclidean symmetries have become a widely used tool in the machine learning of interatomic potentials, broader data-driven atomistic modelling and the…

Modeling the time-dependent evolution of electron density is essential for understanding quantum mechanical behaviors of condensed matter and enabling predictive simulations in spectroscopy, photochemistry, and ultrafast science. Yet, while…

The shape of a molecule determines its physicochemical and biological properties. However, it is often underrepresented in standard molecular representation learning approaches. Here, we propose using the Euler Characteristic Transform…

We investigate the impact of choosing regressors and molecular representations for the construction of fast machine learning (ML) models of thirteen electronic ground-state properties of organic molecules. The performance of each…

Kohn-Sham Density Functional Theory (KS-DFT) provides the exact ground state energy and electron density of a molecule, contingent on the as-yet-unknown universal exchange-correlation (XC) functional. Recent research has demonstrated that…

As vast databases of chemical identities become increasingly available, the challenge shifts to how we effectively explore and leverage these resources to study molecular properties. This paper presents an active learning approach for…

Understanding the computations of convolutional neural networks requires effective visualization of their kernels. While maximal activation methods have proven successful in highlighting the preferred features of 2D convolutional kernels,…

Current neural networks for predictions of molecular properties use quantum chemistry only as a source of training data. This paper explores models that use quantum chemistry as an integral part of the prediction process. This is done by…

Deep convolutional neural networks (CNN) has become the most promising method for object recognition, repeatedly demonstrating record breaking results for image classification and object detection in recent years. However, a very deep CNN…

Advancements in neural machinery have led to a wide range of algorithmic solutions for molecular property prediction. Two classes of models in particular have yielded promising results: neural networks applied to computed molecular…

Machine learning in atomistic materials science has grown to become a powerful tool, with most approaches focusing on atomic arrangements, typically decomposed into local atomic environments. This approach, while well-suited for…

Breast density, which is the ratio between fibroglandular tissue (FGT) and total breast volume, can be assessed qualitatively by radiologists and quantitatively by computer algorithms. These algorithms often rely on segmentation of breast…