相关论文: HERMES: Holographic Equivariant neuRal network mod…

This paper proposes a methodology to estimate stress in the subsurface by a hybrid method combining finite element modeling and neural networks. This methodology exploits the idea of obtaining a multi-frequency solution in the numerical…

Modern network data analysis often involves analyzing network structures alongside covariate features to gain deeper insights into underlying patterns. However, traditional covariate-assisted statistical network models may not adequately…

Quantitative Magnetic Resonance Imaging (qMRI) provides researchers insight into pathological and physiological alterations of living tissue, with the help of which researchers hope to predict (local) therapeutic efficacy early and…

Figuring out small molecule binding sites in target proteins, in the resolution of either pocket or residue, is critical in many virtual and real drug-discovery scenarios. Since it is not always easy to find such binding sites based on…

There is considerable interest in predicting the pathogenicity of protein variants in human genes. Due to the sparsity of high quality labels, recent approaches turn to \textit{unsupervised} learning, using Multiple Sequence Alignments…

Natural protein sequences somehow encode the structural forms that these molecules adopt. Recent developments in structure-prediction are agnostic to the mechanisms by which proteins fold and represent them as static objects. However, the…

Homogenization is a technique commonly used in multiscale computational science and engineering for predicting collective response of heterogeneous materials and extracting effective mechanical properties. In this paper, a three-dimensional…

The robotic systems continuously interact with complex dynamical systems in the physical world. Reliable predictions of spatiotemporal evolution of these dynamical systems, with limited knowledge of system dynamics, are crucial for…

Neural networks that incorporate geometric relationships respecting SE(3) group transformations (e.g. rotations and translations) are increasingly important in molecular applications, such as molecular property prediction, protein structure…

We introduce a novel ensemble approach for feature selection based on hierarchical stacking for non-stationarity and/or a limited number of samples with a large number of features. Our approach exploits the co-dependency between features…

Retrosynthesis is essential for designing synthetic pathways for complex molecules and can be revolutionized by AI to automate and accelerate chemical synthesis planning for drug discovery and materials science. Here, we propose a…

We present REMM, a rotation-equivariant framework for end-to-end multimodal image matching, which fully encodes rotational differences of descriptors in the whole matching pipeline. Previous learning-based methods mainly focus on extracting…

The evolutionary fitness landscape of biological molecules is extremely sparse and heterogeneous, with functional sequences forming isolated dense ``islands'' within a vast combinatorial space of largely non-functional variants. Protein…

Predicting optoelectronic properties of large-scale atomistic systems under realistic conditions is crucial for rational materials design, yet computationally prohibitive with first-principles simulations. Recent neural network models have…

Thermostability is an important prerequisite for enzymes employed for industrial applications. Several machine learning based models have thus been formulated for protein classification based on this particular trait. These models have…

Heterogeneous materials, crucial in various engineering applications, exhibit complex multiscale behavior, which challenges the effectiveness of traditional computational methods. In this work, we introduce the Micromechanics Transformer…

Metasurfaces have provided a novel and promising platform for the realization of compact and large-scale optical devices. The conventional metasurface design approach assumes periodic boundary conditions for each element, which is…

Inspired by recent findings that generative diffusion models learn semantically meaningful representations, we use them to discover the intrinsic hierarchical structure in biomedical 3D images using unsupervised segmentation. We show that…

A physics-informed machine learning framework based on holomorphic neural networks is introduced for detecting cracks in two-dimensional solids from strain or displacement data. Crack detection is formulated as an inverse problem in which…

We present a convolutional network that is equivariant to rigid body motions. The model uses scalar-, vector-, and tensor fields over 3D Euclidean space to represent data, and equivariant convolutions to map between such representations.…