Zeoformer: Coarse-Grained Periodic Graph Transformer for OSDA-Zeolite Affinity Prediction

To date, the International Zeolite Association Structure Commission (IZA-SC) has cataloged merely 255 distinct zeolite structures, with millions of theoretically possible structures yet to be discovered. The synthesis of a specific zeolite typically necessitates the use of an organic structure-directing agent (OSDA), since the selectivity for a particular zeolite is largely determined by the affinity between the OSDA and the zeolite. Therefore, finding the best affinity OSDA-zeolite pair is the key to the synthesis of targeted zeolite. However, OSDA-zeolite pairs frequently exhibit complex geometric structures, i.e., a complex crystal structure formed by a large number of atoms. Although some existing machine learning methods can represent the periodicity of crystals, they cannot accurately represent crystal structures with local variability. To address this issue, we propose a novel approach called Zeoformer, which can effectively represent coarse-grained crystal periodicity and fine-grained local variability. Zeoformer reconstructs the unit cell centered around each atom and encodes the pairwise distances between this central atom and other atoms within the reconstructed unit cell. The introduction of pairwise distances within the reconstructed unit cell more effectively represents the overall structure of the unit cell and the differences between different unit cells, enabling the model to more accurately and efficiently predict the properties of OSDA-zeolite pairs and general crystal structures. Through comprehensive evaluation, our Zeoformer model demonstrates the best performance on OSDA-zeolite pair datasets and two types of crystal material datasets.

Relaxed Rotational Equivariance via $G$-Biases in Vision

Group Equivariant Convolution (GConv) can effectively handle rotational symmetry data. They assume uniform and strict rotational symmetry across all features, as the transformations under the specific group. However, real-world data rarely conforms to strict rotational symmetry commonly referred to as Rotational Symmetry-Breaking in the system or dataset, making GConv unable to adapt effectively to this phenomenon. Motivated by this, we propose a simple but highly effective method to address this problem, which utilizes a set of learnable biases called the $G$-Biases under the group order to break strict group constraints and achieve \textbf{R}elaxed \textbf{R}otational \textbf{E}quivarant \textbf{Conv}olution (RREConv). We conduct extensive experiments to validate Relaxed Rotational Equivariance on rotational symmetry groups $\mathcal{C}_n$ (e.g. $\mathcal{C}_2$, $\mathcal{C}_4$, and $\mathcal{C}_6$ groups). Further experiments demonstrate that our proposed RREConv-based methods achieve excellent performance, compared to existing GConv-based methods in classification and detection tasks on natural image datasets.

SBDet: A Symmetry-Breaking Object Detector via Relaxed Rotation-Equivariance

Introducing Group Equivariant Convolution (GConv) empowers models to explore symmetries hidden in visual data, improving their performance. However, in real-world scenarios, objects or scenes often exhibit perturbations of a symmetric system, specifically a deviation from a symmetric architecture, which can be characterized by a non-trivial action of a symmetry group, known as Symmetry-Breaking. Traditional GConv methods are limited by the strict operation rules in the group space, only ensuring features remain strictly equivariant under limited group transformations, making it difficult to adapt to Symmetry-Breaking or non-rigid transformations. Motivated by this, we introduce a novel Relaxed Rotation GConv (R2GConv) with our defined Relaxed Rotation-Equivariant group $\mathbf{R}_4$. Furthermore, we propose a Relaxed Rotation-Equivariant Network (R2Net) as the backbone and further develop the Symmetry-Breaking Object Detector (SBDet) for 2D object detection built upon it. Experiments demonstrate the effectiveness of our proposed R2GConv in natural image classification tasks, and SBDet achieves excellent performance in object detection tasks with improved generalization capabilities and robustness.

When Foresight Pruning Meets Zeroth-Order Optimization: Efficient Federated Learning for Low-Memory Devices

Although Federated Learning (FL) enables collaborative learning in Artificial Intelligence of Things (AIoT) design, it fails to work on low-memory AIoT devices due to its heavy memory usage. To address this problem, various federated pruning methods are proposed to reduce memory usage during inference. However, few of them can substantially mitigate the memory burdens during pruning and training. As an alternative, zeroth-order or backpropagation-free (BP-Free) methods can partially alleviate the memory consumption, but they suffer from scaling up and large computation overheads, since the gradient estimation error and floating point operations (FLOPs) increase as the dimensionality of the model parameters grows. In this paper, we propose a federated foresight pruning method based on Neural Tangent Kernel (NTK), which can seamlessly integrate with federated BP-Free training frameworks. We present an approximation to the computation of federated NTK by using the local NTK matrices. Moreover, we demonstrate that the data-free property of our method can substantially reduce the approximation error in extreme data heterogeneity scenarios. Since our approach improves the performance of the vanilla BP-Free method with fewer FLOPs and truly alleviates memory pressure during training and inference, it makes FL more friendly to low-memory devices. Comprehensive experimental results obtained from simulation- and real test-bed-based platforms show that our federated foresight-pruning method not only preserves the ability of the dense model with a memory reduction up to 9x but also boosts the performance of the vanilla BP-Free method with dramatically fewer FLOPs.

Deep Extrinsic Manifold Representation for Vision Tasks

Non-Euclidean data is frequently encountered across different fields, yet there is limited literature that addresses the fundamental challenge of training neural networks with manifold representations as outputs. We introduce the trick named Deep Extrinsic Manifold Representation (DEMR) for visual tasks in this context. DEMR incorporates extrinsic manifold embedding into deep neural networks, which helps generate manifold representations. The DEMR approach does not directly optimize the complex geodesic loss. Instead, it focuses on optimizing the computation graph within the embedded Euclidean space, allowing for adaptability to various architectural requirements. We provide empirical evidence supporting the proposed concept on two types of manifolds, $SE(3)$ and its associated quotient manifolds. This evidence offers theoretical assurances regarding feasibility, asymptotic properties, and generalization capability. The experimental results show that DEMR effectively adapts to point cloud alignment, producing outputs in $ SE(3) $, as well as in illumination subspace learning with outputs on the Grassmann manifold.

WaveAttack: Asymmetric Frequency Obfuscation-based Backdoor Attacks Against Deep Neural Networks

Due to the popularity of Artificial Intelligence (AI) technology, numerous backdoor attacks are designed by adversaries to mislead deep neural network predictions by manipulating training samples and training processes. Although backdoor attacks are effective in various real scenarios, they still suffer from the problems of both low fidelity of poisoned samples and non-negligible transfer in latent space, which make them easily detectable by existing backdoor detection algorithms. To overcome the weakness, this paper proposes a novel frequency-based backdoor attack method named WaveAttack, which obtains image high-frequency features through Discrete Wavelet Transform (DWT) to generate backdoor triggers. Furthermore, we introduce an asymmetric frequency obfuscation method, which can add an adaptive residual in the training and inference stage to improve the impact of triggers and further enhance the effectiveness of WaveAttack. Comprehensive experimental results show that WaveAttack not only achieves higher stealthiness and effectiveness, but also outperforms state-of-the-art (SOTA) backdoor attack methods in the fidelity of images by up to 28.27\% improvement in PSNR, 1.61\% improvement in SSIM, and 70.59\% reduction in IS.

Continual Learning via Manifold Expansion Replay

In continual learning, the learner learns multiple tasks in sequence, with data being acquired only once for each task. Catastrophic forgetting is a major challenge to continual learning. To reduce forgetting, some existing rehearsal-based methods use episodic memory to replay samples of previous tasks. However, in the process of knowledge integration when learning a new task, this strategy also suffers from catastrophic forgetting due to an imbalance between old and new knowledge. To address this problem, we propose a novel replay strategy called Manifold Expansion Replay (MaER). We argue that expanding the implicit manifold of the knowledge representation in the episodic memory helps to improve the robustness and expressiveness of the model. To this end, we propose a greedy strategy to keep increasing the diameter of the implicit manifold represented by the knowledge in the buffer during memory management. In addition, we introduce Wasserstein distance instead of cross entropy as distillation loss to preserve previous knowledge. With extensive experimental validation on MNIST, CIFAR10, CIFAR100, and TinyImageNet, we show that the proposed method significantly improves the accuracy in continual learning setup, outperforming the state of the arts.

EqGAN: Feature Equalization Fusion for Few-shot Image Generation

Due to the absence of fine structure and texture information, existing fusion-based few-shot image generation methods suffer from unsatisfactory generation quality and diversity. To address this problem, we propose a novel feature Equalization fusion Generative Adversarial Network (EqGAN) for few-shot image generation. Unlike existing fusion strategies that rely on either deep features or local representations, we design two separate branches to fuse structures and textures by disentangling encoded features into shallow and deep contents. To refine image contents at all feature levels, we equalize the fused structure and texture semantics at different scales and supplement the decoder with richer information by skip connections. Since the fused structures and textures may be inconsistent with each other, we devise a consistent equalization loss between the equalized features and the intermediate output of the decoder to further align the semantics. Comprehensive experiments on three public datasets demonstrate that, EqGAN not only significantly improves generation performance with FID score (by up to 32.7%) and LPIPS score (by up to 4.19%), but also outperforms the state-of-the-arts in terms of accuracy (by up to 1.97%) for downstream classification tasks.

Curvature-based Transformer for Molecular Property Prediction

The prediction of molecular properties is one of the most important and challenging tasks in the field of artificial intelligence-based drug design. Among the current mainstream methods, the most commonly used feature representation for training DNN models is based on SMILES and molecular graphs, although these methods are concise and effective, they also limit the ability to capture spatial information. In this work, we propose Curvature-based Transformer to improve the ability of Graph Transformer neural network models to extract structural information on molecular graph data by introducing Discretization of Ricci Curvature. To embed the curvature in the model, we add the curvature information of the graph as positional Encoding to the node features during the attention-score calculation. This method can introduce curvature information from graph data without changing the original network architecture, and it has the potential to be extended to other models. We performed experiments on chemical molecular datasets including PCQM4M-LST, MoleculeNet and compared with models such as Uni-Mol, Graphormer, and the results show that this method can achieve the state-of-the-art results. It is proved that the discretized Ricci curvature also reflects the structural and functional relationship while describing the local geometry of the graph molecular data.

Hyperbolic Graph Diffusion Model for Molecule Generation

Recently, diffusion models have achieved remarkable performance in data generation, e.g., generating high-quality images. Nevertheless, chemistry molecules often have complex non-Euclidean spatial structures, with the behavior changing dynamically and unpredictably. Most existing diffusion models highly rely on computing the probability distribution, i.e., Gaussian distribution, in Euclidean space, which cannot capture internal non-Euclidean structures of molecules, especially the hierarchical structures of the implicit manifold surface represented by molecules. It has been observed that the complex hierarchical structures in hyperbolic embedding space become more prominent and easier to be captured. In order to leverage both the data generation power of diffusion models and the strong capability to extract complex geometric features of hyperbolic embedding, we propose to extend the diffusion model to hyperbolic manifolds for molecule generation, namely, Hyperbolic Graph Diffusion Model (HGDM). The proposed HGDM employs a hyperbolic variational autoencoder to generate the hyperbolic hidden representation of nodes and then a score-based hyperbolic graph neural network is used to learn the distribution in hyperbolic space. Numerical experimental results show that the proposed HGDM achieves higher performance on several molecular datasets, compared with state-of-the-art methods.