相关论文: Efficient Equivariant High-Order Crystal Tensor Pr…

Existing state-of-the-art disparity estimation works mostly leverage the 4D concatenation volume and construct a very deep 3D convolution neural network (CNN) for disparity regression, which is inefficient due to the high memory consumption…

Complex spin-spin interactions in magnets can often lead to magnetic superlattices with complex local magnetic arrangements, and many of the magnetic superlattices have been found to possess non-trivial topological electronic properties.…

Optical spectroscopies provide a powerful tool for harnessing light-matter interactions for unraveling complex electronic features such as the flat bands and nontrivial topologies of materials. These insights are crucial for the development…

A central challenge in computational catalysis is the identification of low-energy and chemically plausible adsorption configurations, as these directly affect adsorption energies, reaction pathways, and catalytic performance. Existing…

Graph convolutional neural networks (GCNNs) have become a machine learning workhorse for screening the chemical space of crystalline materials in fields such as catalysis and energy storage, by predicting properties from structures.…

The study of structure-spectrum relationships is essential for spectral interpretation, impacting structural elucidation and material design. Predicting spectra from molecular structures is challenging due to their complex relationships.…

Medical imaging datasets often contain heterogeneous biases ranging from erroneous labels to inconsistent labeling styles. Such biases can negatively impact deep segmentation networks performance. Yet, the identification and…

Recent advancements in graph neural networks (GNNs) have significantly enhanced the prediction of material properties by modeling crystal structures as graphs. However, GNNs often struggle to capture global structural characteristics, such…

Message passing neural networks have become a method of choice for learning on graphs, in particular the prediction of chemical properties and the acceleration of molecular dynamics studies. While they readily scale to large training data…

Cooperative perception significantly enhances scene understanding by integrating complementary information from diverse agents. However, existing research often overlooks critical challenges inherent in real-world multi-source data…

Accurate channel prediction is essential for addressing channel aging caused by user mobility. However, the actual channel variations over time are highly complex in high-mobility scenarios, which makes it difficult for existing predictors…

Deep learning has improved automated electrocardiogram (ECG) classification, but limited insight into prediction reliability hinders its use in safety-critical settings. This paper proposes UCTECG-Net, an uncertainty-aware hybrid…

Molecular geometry prediction of flexible molecules, or conformer search, is a long-standing challenge in computational chemistry. This task is of great importance for predicting structure-activity relationships for a wide variety of…

Recent advances in deep learning generative models (GMs) have created high capabilities in accessing and assessing complex high-dimensional data, allowing superior efficiency in navigating vast material configuration space in search of…

Electron-impact ionization cross sections of atoms and molecules are essential for plasma modelling. However, experimentally determining the absolute cross sections is not easy, and ab initio calculations become computationally prohibitive…

We present a method to accurately predict the Helmholtz harmonic free energies of molecular crystals in high-throughput settings. This is achieved by devising a computationally efficient framework that employs a Gaussian Process Regression…

Click-through rate (CTR) Prediction is a crucial task in personalized information retrievals, such as industrial recommender systems, online advertising, and web search. Most existing CTR Prediction models utilize explicit feature…

With the increasing adoption of machine learning tools like neural networks across several domains, interesting connections and comparisons to concepts from other domains are coming to light. In this work, we focus on the class of Tensor…

Charge density is central to density functional theory (DFT), as it fully defines the ground-state properties of a material system. Obtaining it with high accuracy is a computational bottleneck. Existing machine learning models are…

Recent advances in foundation models have established scaling laws that enable the development of larger models to achieve enhanced performance, motivating extensive research into large-scale recommendation models. However, simply…