Related papers: A Cross-Domain Graph Learning Protocol for Single-…

Predicting the stability of crystals is one of the central problems in materials science. Today, density functional theory (DFT) calculations are the computational tool of choice to obtain energies of crystals with quantitative accuracy.…

Geometric Graph Neural Networks (GNNs) and Transformers have become state-of-the-art for learning from 3D protein structures. However, their reliance on message passing prevents them from capturing the hierarchical interactions that govern…

We show that a deep-learning neural network potential (DP) based on density functional theory (DFT) calculations can well describe Cu-Zr materials, an example of a binary alloy system that can coexist in several ordered intermetallics and…

Parameter-efficient fine-tuning (PEFT) is an effective methodology to unleash the potential of large foundation models in novel scenarios with limited training data. In the computer vision community, PEFT has shown effectiveness in image…

Single-image 3D reconstruction with large reconstruction models (LRMs) has advanced rapidly, yet reconstructions often exhibit geometric inconsistencies and misaligned details that limit fidelity. We introduce GeoFusionLRM, a geometry-aware…

Cross-subject motor-imagery decoding remains a major challenge in EEG-based brain-computer interfaces. To mitigate strong inter-subject variability, recent work has emphasized manifold-based approaches operating on covariance…

Self-supervised learning for depth estimation uses geometry in image sequences for supervision and shows promising results. Like many computer vision tasks, depth network performance is determined by the capability to learn accurate spatial…

Deep networks excel in learning patterns from large amounts of data. On the other hand, many geometric vision tasks are specified as optimization problems. To seamlessly combine deep learning and geometric vision, it is vital to perform…

We propose Deep-Motion-Net: an end-to-end graph neural network (GNN) architecture that enables 3D (volumetric) organ shape reconstruction from a single in-treatment kV planar X-ray image acquired at any arbitrary projection angle.…

Graph Neural Networks (GNNs) have already been widely applied in various graph mining tasks. However, they suffer from the shallow architecture issue, which is the key impediment that hinders the model performance improvement. Although…

We present a SE(3)-equivariant graph neural network (GNN) approach that directly predicting the formation factor and effective permeability from micro-CT images. FFT solvers are established to compute both the formation factor and effective…

Generating novel graph structures that optimize given objectives while obeying some given underlying rules is fundamental for chemistry, biology and social science research. This is especially important in the task of molecular graph…

Quantum mechanical methods like Density Functional Theory (DFT) are used with great success alongside efficient search algorithms for studying kinetics of reactive systems. However, DFT is prohibitively expensive for large scale…

Quantization is a technique for reducing deep neural networks (DNNs) training and inference times, which is crucial for training in resource constrained environments or applications where inference is time critical. State-of-the-art (SOTA)…

Cell segmentation in single-shot quantitative phase microscopy (ssQPM) faces challenges from traditional thresholding methods that are sensitive to noise and cell density, while deep learning approaches using simple channel concatenation…

Dual-energy computed tomography (DECT) utilizes separate X-ray energy spectra to improve multi-material decomposition (MMD) for various diagnostic applications. However accurate decomposing more than two types of material remains…

Two types of approaches to modeling molecular systems have demonstrated high practical efficiency. Density functional theory (DFT), the most widely used quantum chemical method, is a physical approach predicting energies and electron…

While Graph Neural Networks (GNNs) excel on graph-structured data, their performance is fundamentally limited by the quality of the observed graph, which often contains noise, missing links, or structural properties misaligned with GNNs'…

Graph neural networks (GNNs) have drawn more and more attention from material scientists and demonstrated a high capacity to establish connections between the structure and properties. However, with only unrelaxed structures provided as…

Accurate prediction of physical properties is critical for discovering and designing novel materials. Machine learning technologies have attracted significant attention in the materials science community for their potential for large-scale…