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.

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.

SmartPlay : A Benchmark for LLMs as Intelligent Agents

Recent large language models (LLMs) have demonstrated great potential toward intelligent agents and next-gen automation, but there currently lacks a systematic benchmark for evaluating LLMs' abilities as agents. We introduce SmartPlay: both a challenging benchmark and a methodology for evaluating LLMs as agents. SmartPlay consists of 6 different games, including Rock-Paper-Scissors, Tower of Hanoi, Minecraft. Each game features a unique setting, providing up to 20 evaluation settings and infinite environment variations. Each game in SmartPlay uniquely challenges a subset of 9 important capabilities of an intelligent LLM agent, including reasoning with object dependencies, planning ahead, spatial reasoning, learning from history, and understanding randomness. The distinction between the set of capabilities each game test allows us to analyze each capability separately. SmartPlay serves not only as a rigorous testing ground for evaluating the overall performance of LLM agents but also as a road-map for identifying gaps in current methodologies. We release our benchmark at github.com/microsoft/SmartPlay

Group Equivariant BEV for 3D Object Detection

Recently, 3D object detection has attracted significant attention and achieved continuous improvement in real road scenarios. The environmental information is collected from a single sensor or multi-sensor fusion to detect interested objects. However, most of the current 3D object detection approaches focus on developing advanced network architectures to improve the detection precision of the object rather than considering the dynamic driving scenes, where data collected from sensors equipped in the vehicle contain various perturbation features. As a result, existing work cannot still tackle the perturbation issue. In order to solve this problem, we propose a group equivariant bird's eye view network (GeqBevNet) based on the group equivariant theory, which introduces the concept of group equivariant into the BEV fusion object detection network. The group equivariant network is embedded into the fused BEV feature map to facilitate the BEV-level rotational equivariant feature extraction, thus leading to lower average orientation error. In order to demonstrate the effectiveness of the GeqBevNet, the network is verified on the nuScenes validation dataset in which mAOE can be decreased to 0.325. Experimental results demonstrate that GeqBevNet can extract more rotational equivariant features in the 3D object detection of the actual road scene and improve the performance of object orientation prediction.

Autoencoders with Intrinsic Dimension Constraints for Learning Low Dimensional Image Representations

Autoencoders have achieved great success in various computer vision applications. The autoencoder learns appropriate low dimensional image representations through the self-supervised paradigm, i.e., reconstruction. Existing studies mainly focus on the minimizing the reconstruction error on pixel level of image, while ignoring the preservation of Intrinsic Dimension (ID), which is a fundamental geometric property of data representations in Deep Neural Networks (DNNs). Motivated by the important role of ID, in this paper, we propose a novel deep representation learning approach with autoencoder, which incorporates regularization of the global and local ID constraints into the reconstruction of data representations. This approach not only preserves the global manifold structure of the whole dataset, but also maintains the local manifold structure of the feature maps of each point, which makes the learned low-dimensional features more discriminant and improves the performance of the downstream algorithms. To our best knowledge, existing works are rare and limited on exploiting both global and local ID invariant properties on the regularization of autoencoders. Numerical experimental results on benchmark datasets (Extended Yale B, Caltech101 and ImageNet) show that the resulting regularized learning models achieve better discriminative representations for downstream tasks including image classification and clustering.

Multi-scale Geometry-aware Transformer for 3D Point Cloud Classification

Self-attention modules have demonstrated remarkable capabilities in capturing long-range relationships and improving the performance of point cloud tasks. However, point cloud objects are typically characterized by complex, disordered, and non-Euclidean spatial structures with multiple scales, and their behavior is often dynamic and unpredictable. The current self-attention modules mostly rely on dot product multiplication and dimension alignment among query-key-value features, which cannot adequately capture the multi-scale non-Euclidean structures of point cloud objects. To address these problems, this paper proposes a self-attention plug-in module with its variants, Multi-scale Geometry-aware Transformer (MGT). MGT processes point cloud data with multi-scale local and global geometric information in the following three aspects. At first, the MGT divides point cloud data into patches with multiple scales. Secondly, a local feature extractor based on sphere mapping is proposed to explore the geometry inner each patch and generate a fixed-length representation for each patch. Thirdly, the fixed-length representations are fed into a novel geodesic-based self-attention to capture the global non-Euclidean geometry between patches. Finally, all the modules are integrated into the framework of MGT with an end-to-end training scheme. Experimental results demonstrate that the MGT vastly increases the capability of capturing multi-scale geometry using the self-attention mechanism and achieves strong competitive performance on mainstream point cloud benchmarks.

Learning from Attacks: Attacking Variational Autoencoder for Improving Image Classification

Adversarial attacks are often considered as threats to the robustness of Deep Neural Networks (DNNs). Various defending techniques have been developed to mitigate the potential negative impact of adversarial attacks against task predictions. This work analyzes adversarial attacks from a different perspective. Namely, adversarial examples contain implicit information that is useful to the predictions i.e., image classification, and treat the adversarial attacks against DNNs for data self-expression as extracted abstract representations that are capable of facilitating specific learning tasks. We propose an algorithmic framework that leverages the advantages of the DNNs for data self-expression and task-specific predictions, to improve image classification. The framework jointly learns a DNN for attacking Variational Autoencoder (VAE) networks and a DNN for classification, coined as Attacking VAE for Improve Classification (AVIC). The experiment results show that AVIC can achieve higher accuracy on standard datasets compared to the training with clean examples and the traditional adversarial training.

ViR:the Vision Reservoir

The most recent year has witnessed the success of applying the Vision Transformer (ViT) for image classification. However, there are still evidences indicating that ViT often suffers following two aspects, i) the high computation and the memory burden from applying the multiple Transformer layers for pre-training on a large-scale dataset, ii) the over-fitting when training on small datasets from scratch. To address these problems, a novel method, namely, Vision Reservoir computing (ViR), is proposed here for image classification, as a parallel to ViT. By splitting each image into a sequence of tokens with fixed length, the ViR constructs a pure reservoir with a nearly fully connected topology to replace the Transformer module in ViT. Two kinds of deep ViR models are subsequently proposed to enhance the network performance. Comparative experiments between the ViR and the ViT are carried out on several image classification benchmarks. Without any pre-training process, the ViR outperforms the ViT in terms of both model and computational complexity. Specifically, the number of parameters of the ViR is about 15% even 5% of the ViT, and the memory footprint is about 20% to 40% of the ViT. The superiority of the ViR performance is explained by Small-World characteristics, Lyapunov exponents, and memory capacity.