Efficient and Scalable Density Functional Theory Hamiltonian Prediction through Adaptive Sparsity

Hamiltonian matrix prediction is pivotal in computational chemistry, serving as the foundation for determining a wide range of molecular properties. While SE(3) equivariant graph neural networks have achieved remarkable success in this domain, their substantial computational cost-driven by high-order tensor product (TP) operations-restricts their scalability to large molecular systems with extensive basis sets. To address this challenge, we introduce SPHNet, an efficient and scalable equivariant network that incorporates adaptive sparsity into Hamiltonian prediction. SPHNet employs two innovative sparse gates to selectively constrain non-critical interaction combinations, significantly reducing tensor product computations while maintaining accuracy. To optimize the sparse representation, we develop a Three-phase Sparsity Scheduler, ensuring stable convergence and achieving high performance at sparsity rates of up to 70 percent. Extensive evaluations on QH9 and PubchemQH datasets demonstrate that SPHNet achieves state-of-the-art accuracy while providing up to a 7x speedup over existing models. Beyond Hamiltonian prediction, the proposed sparsification techniques also hold significant potential for improving the efficiency and scalability of other SE(3) equivariant networks, further broadening their applicability and impact.

\underline{E2}Former: A Linear-time \underline{E}fficient and \underline{E}quivariant Trans\underline{former} for Scalable Molecular Modeling

Equivariant Graph Neural Networks (EGNNs) have demonstrated significant success in modeling microscale systems, including those in chemistry, biology and materials science. However, EGNNs face substantial computational challenges due to the high cost of constructing edge features via spherical tensor products, making them impractical for large-scale systems. To address this limitation, we introduce E2Former, an equivariant and efficient transformer architecture that incorporates the Wigner $6j$ convolution (Wigner $6j$ Conv). By shifting the computational burden from edges to nodes, the Wigner $6j$ Conv reduces the complexity from $O(|\mathcal{E}|)$ to $ O(| \mathcal{V}|)$ while preserving both the model's expressive power and rotational equivariance. We show that this approach achieves a 7x-30x speedup compared to conventional $\mathrm{SO}(3)$ convolutions. Furthermore, our empirical results demonstrate that the derived E2Former mitigates the computational challenges of existing approaches without compromising the ability to capture detailed geometric information. This development could suggest a promising direction for scalable and efficient molecular modeling.

Physical Consistency Bridges Heterogeneous Data in Molecular Multi-Task Learning

In recent years, machine learning has demonstrated impressive capability in handling molecular science tasks. To support various molecular properties at scale, machine learning models are trained in the multi-task learning paradigm. Nevertheless, data of different molecular properties are often not aligned: some quantities, e.g. equilibrium structure, demand more cost to compute than others, e.g. energy, so their data are often generated by cheaper computational methods at the cost of lower accuracy, which cannot be directly overcome through multi-task learning. Moreover, it is not straightforward to leverage abundant data of other tasks to benefit a particular task. To handle such data heterogeneity challenges, we exploit the specialty of molecular tasks that there are physical laws connecting them, and design consistency training approaches that allow different tasks to exchange information directly so as to improve one another. Particularly, we demonstrate that the more accurate energy data can improve the accuracy of structure prediction. We also find that consistency training can directly leverage force and off-equilibrium structure data to improve structure prediction, demonstrating a broad capability for integrating heterogeneous data.

Masked adversarial neural network for cell type deconvolution in spatial transcriptomics

Accurately determining cell type composition in disease-relevant tissues is crucial for identifying disease targets. Most existing spatial transcriptomics (ST) technologies cannot achieve single-cell resolution, making it challenging to accurately determine cell types. To address this issue, various deconvolution methods have been developed. Most of these methods use single-cell RNA sequencing (scRNA-seq) data from the same tissue as a reference to infer cell types in ST data spots. However, they often overlook the differences between scRNA-seq and ST data. To overcome this limitation, we propose a Masked Adversarial Neural Network (MACD). MACD employs adversarial learning to align real ST data with simulated ST data generated from scRNA-seq data. By mapping them into a unified latent space, it can minimize the differences between the two types of data. Additionally, MACD uses masking techniques to effectively learn the features of real ST data and mitigate noise. We evaluated MACD on 32 simulated datasets and 2 real datasets, demonstrating its accuracy in performing cell type deconvolution. All code and public datasets used in this paper are available at https://github.com/wenwenmin/MACD and https://zenodo.org/records/12804822.

Infusing Self-Consistency into Density Functional Theory Hamiltonian Prediction via Deep Equilibrium Models

In this study, we introduce a unified neural network architecture, the Deep Equilibrium Density Functional Theory Hamiltonian (DEQH) model, which incorporates Deep Equilibrium Models (DEQs) for predicting Density Functional Theory (DFT) Hamiltonians. The DEQH model inherently captures the self-consistency nature of Hamiltonian, a critical aspect often overlooked by traditional machine learning approaches for Hamiltonian prediction. By employing DEQ within our model architecture, we circumvent the need for DFT calculations during the training phase to introduce the Hamiltonian's self-consistency, thus addressing computational bottlenecks associated with large or complex systems. We propose a versatile framework that combines DEQ with off-the-shelf machine learning models for predicting Hamiltonians. When benchmarked on the MD17 and QH9 datasets, DEQHNet, an instantiation of the DEQH framework, has demonstrated a significant improvement in prediction accuracy. Beyond a predictor, the DEQH model is a Hamiltonian solver, in the sense that it uses the fixed-point solving capability of the deep equilibrium model to iteratively solve for the Hamiltonian. Ablation studies of DEQHNet further elucidate the network's effectiveness, offering insights into the potential of DEQ-integrated networks for Hamiltonian learning.

High-Performance Fine Defect Detection in Artificial Leather Using Dual Feature Pool Object Detection

In this study, the structural problems of the YOLOv5 model were analyzed emphatically. Based on the characteristics of fine defects in artificial leather, four innovative structures, namely DFP, IFF, AMP, and EOS, were designed. These advancements led to the proposal of a high-performance artificial leather fine defect detection model named YOLOD. YOLOD demonstrated outstanding performance on the artificial leather defect dataset, achieving an impressive increase of 11.7% - 13.5% in AP_50 compared to YOLOv5, along with a significant reduction of 5.2% - 7.2% in the error detection rate. Moreover, YOLOD also exhibited remarkable performance on the general MS-COCO dataset, with an increase of 0.4% - 2.6% in AP compared to YOLOv5, and a rise of 2.5% - 4.1% in AP_S compared to YOLOv5. These results demonstrate the superiority of YOLOD in both artificial leather defect detection and general object detection tasks, making it a highly efficient and effective model for real-world applications.

Neural Voting Field for Camera-Space 3D Hand Pose Estimation

We present a unified framework for camera-space 3D hand pose estimation from a single RGB image based on 3D implicit representation. As opposed to recent works, most of which first adopt holistic or pixel-level dense regression to obtain relative 3D hand pose and then follow with complex second-stage operations for 3D global root or scale recovery, we propose a novel unified 3D dense regression scheme to estimate camera-space 3D hand pose via dense 3D point-wise voting in camera frustum. Through direct dense modeling in 3D domain inspired by Pixel-aligned Implicit Functions for 3D detailed reconstruction, our proposed Neural Voting Field (NVF) fully models 3D dense local evidence and hand global geometry, helping to alleviate common 2D-to-3D ambiguities. Specifically, for a 3D query point in camera frustum and its pixel-aligned image feature, NVF, represented by a Multi-Layer Perceptron, regresses: (i) its signed distance to the hand surface; (ii) a set of 4D offset vectors (1D voting weight and 3D directional vector to each hand joint). Following a vote-casting scheme, 4D offset vectors from near-surface points are selected to calculate the 3D hand joint coordinates by a weighted average. Experiments demonstrate that NVF outperforms existing state-of-the-art algorithms on FreiHAND dataset for camera-space 3D hand pose estimation. We also adapt NVF to the classic task of root-relative 3D hand pose estimation, for which NVF also obtains state-of-the-art results on HO3D dataset.

YOLOCS: Object Detection based on Dense Channel Compression for Feature Spatial Solidification

In this study, we examine the associations between channel features and convolutional kernels during the processes of feature purification and gradient backpropagation, with a focus on the forward and backward propagation within the network. Consequently, we propose a method called Dense Channel Compression for Feature Spatial Solidification. Drawing upon the central concept of this method, we introduce two innovative modules for backbone and head networks: the Dense Channel Compression for Feature Spatial Solidification Structure (DCFS) and the Asymmetric Multi-Level Compression Decoupled Head (ADH). When integrated into the YOLOv5 model, these two modules demonstrate exceptional performance, resulting in a modified model referred to as YOLOCS. Evaluated on the MSCOCO dataset, the large, medium, and small YOLOCS models yield AP of 50.1%, 47.6%, and 42.5%, respectively. Maintaining inference speeds remarkably similar to those of the YOLOv5 model, the large, medium, and small YOLOCS models surpass the YOLOv5 model's AP by 1.1%, 2.3%, and 5.2%, respectively.

Neural Correspondence Field for Object Pose Estimation

We propose a method for estimating the 6DoF pose of a rigid object with an available 3D model from a single RGB image. Unlike classical correspondence-based methods which predict 3D object coordinates at pixels of the input image, the proposed method predicts 3D object coordinates at 3D query points sampled in the camera frustum. The move from pixels to 3D points, which is inspired by recent PIFu-style methods for 3D reconstruction, enables reasoning about the whole object, including its (self-)occluded parts. For a 3D query point associated with a pixel-aligned image feature, we train a fully-connected neural network to predict: (i) the corresponding 3D object coordinates, and (ii) the signed distance to the object surface, with the first defined only for query points in the surface vicinity. We call the mapping realized by this network as Neural Correspondence Field. The object pose is then robustly estimated from the predicted 3D-3D correspondences by the Kabsch-RANSAC algorithm. The proposed method achieves state-of-the-art results on three BOP datasets and is shown superior especially in challenging cases with occlusion. The project website is at: linhuang17.github.io/NCF.

YOLOSA: Object detection based on 2D local feature superimposed self-attention

We analyzed the network structure of real-time object detection models and found that the features in the feature concatenation stage are very rich. Applying an attention module here can effectively improve the detection accuracy of the model. However, the commonly used attention module or self-attention module shows poor performance in detection accuracy and inference efficiency. Therefore, we propose a novel self-attention module, called 2D local feature superimposed self-attention, for the feature concatenation stage of the neck network. This self-attention module reflects global features through local features and local receptive fields. We also propose and optimize an efficient decoupled head and AB-OTA, and achieve SOTA results. Average precisions of 49.0\% (66.2 FPS), 46.1\% (80.6 FPS), and 39.1\% (100 FPS) were obtained for large, medium, and small-scale models built using our proposed improvements. Our models exceeded YOLOv5 by 0.8\% -- 3.1\% in average precision.