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Methods of computational quantum chemistry provide accurate approximations of molecular properties crucial for computer-aided drug discovery and other areas of chemical science. However, high computational complexity limits the scalability of their applications. Neural network potentials (NNPs) are a promising alternative to quantum chemistry methods, but they require large and diverse datasets for training. This work presents a new dataset and benchmark called $\nabla^2$DFT that is based on the nablaDFT. It contains twice as much molecular structures, three times more conformations, new data types and tasks, and state-of-the-art models. The dataset includes energies, forces, 17 molecular properties, Hamiltonian and overlap matrices, and a wavefunction object. All calculations were performed at the DFT level ($\omega$B97X-D/def2-SVP) for each conformation. Moreover, $\nabla^2$DFT is the first dataset that contains relaxation trajectories for a substantial number of drug-like molecules. We also introduce a novel benchmark for evaluating NNPs in molecular property prediction, Hamiltonian prediction, and conformational optimization tasks. Finally, we propose an extendable framework for training NNPs and implement 10 models within it.

DNN-based watermarking methods have rapidly advanced, with the ``Encoder-Noise Layer-Decoder'' (END) framework being the most widely used. To ensure end-to-end training, the noise layer in the framework must be differentiable. However, real-world distortions are often non-differentiable, leading to challenges in end-to-end training. Existing solutions only treat the distortion perturbation as additive noise, which does not fully integrate the effect of distortion in training. To better incorporate non-differentiable distortions into training, we propose a novel dual-decoder architecture (END$^2$). Unlike conventional END architecture, our method employs two structurally identical decoders: the Teacher Decoder, processing pure watermarked images, and the Student Decoder, handling distortion-perturbed images. The gradient is backpropagated only through the Teacher Decoder branch to optimize the encoder thus bypassing the problem of non-differentiability. To ensure resistance to arbitrary distortions, we enforce alignment of the two decoders' feature representations by maximizing the cosine similarity between their intermediate vectors on a hypersphere. Extensive experiments demonstrate that our scheme outperforms state-of-the-art algorithms under various non-differentiable distortions. Moreover, even without the differentiability constraint, our method surpasses baselines with a differentiable noise layer. Our approach is effective and easily implementable across all END architectures, enhancing practicality and generalizability.

Infrared and visible image fusion (IVIF) is a crucial technique for enhancing visual performance by integrating unique information from different modalities into one fused image. Exiting methods pay more attention to conducting fusion with undisturbed data, while overlooking the impact of deliberate interference on the effectiveness of fusion results. To investigate the robustness of fusion models, in this paper, we propose a novel adversarial attack resilient network, called $\textrm{A}^{\textrm{2}}$RNet. Specifically, we develop an adversarial paradigm with an anti-attack loss function to implement adversarial attacks and training. It is constructed based on the intrinsic nature of IVIF and provide a robust foundation for future research advancements. We adopt a Unet as the pipeline with a transformer-based defensive refinement module (DRM) under this paradigm, which guarantees fused image quality in a robust coarse-to-fine manner. Compared to previous works, our method mitigates the adverse effects of adversarial perturbations, consistently maintaining high-fidelity fusion results. Furthermore, the performance of downstream tasks can also be well maintained under adversarial attacks. Code is available at //github.com/lok-18/A2RNet.

As data-privacy requirements are becoming increasingly stringent and statistical models based on sensitive data are being deployed and used more routinely, protecting data-privacy becomes pivotal. Partial Least Squares (PLS) regression is the premier tool for building such models in analytical chemistry, yet it does not inherently provide privacy guarantees, leaving sensitive (training) data vulnerable to privacy attacks. To address this gap, we propose an $(\epsilon, \delta)$-differentially private PLS (edPLS) algorithm, which integrates well-studied and theoretically motivated Gaussian noise-adding mechanisms into the PLS algorithm to ensure the privacy of the data underlying the model. Our approach involves adding carefully calibrated Gaussian noise to the outputs of four key functions in the PLS algorithm: the weights, scores, $X$-loadings, and $Y$-loadings. The noise variance is determined based on the global sensitivity of each function, ensuring that the privacy loss is controlled according to the $(\epsilon, \delta)$-differential privacy framework. Specifically, we derive the sensitivity bounds for each function and use these bounds to calibrate the noise added to the model components. Experimental results demonstrate that edPLS effectively renders privacy attacks, aimed at recovering unique sources of variability in the training data, ineffective. Application of edPLS to the NIR corn benchmark dataset shows that the root mean squared error of prediction (RMSEP) remains competitive even at strong privacy levels (i.e., $\epsilon=1$), given proper pre-processing of the corresponding spectra. These findings highlight the practical utility of edPLS in creating privacy-preserving multivariate calibrations and for the analysis of their privacy-utility trade-offs.

Most existing mobile robotic datasets primarily capture static scenes, limiting their utility for evaluating robotic performance in dynamic environments. To address this, we present a mobile robot oriented large-scale indoor dataset, denoted as THUD++ (TsingHua University Dynamic) robotic dataset, for dynamic scene understanding. Our current dataset includes 13 large-scale dynamic scenarios, combining both real-world and synthetic data collected with a real robot platform and a physical simulation platform, respectively. The RGB-D dataset comprises over 90K image frames, 20M 2D/3D bounding boxes of static and dynamic objects, camera poses, and IMU. The trajectory dataset covers over 6,000 pedestrian trajectories in indoor scenes. Additionally, the dataset is augmented with a Unity3D-based simulation platform, allowing researchers to create custom scenes and test algorithms in a controlled environment. We evaluate state-of-the-art methods on THUD++ across mainstream indoor scene understanding tasks, e.g., 3D object detection, semantic segmentation, relocalization, pedestrian trajectory prediction, and navigation. Our experiments highlight the challenges mobile robots encounter in indoor environments, especially when navigating in complex, crowded, and dynamic scenes. By sharing this dataset, we aim to accelerate the development and testing of mobile robot algorithms, contributing to real-world robotic applications.

Autonomous manipulation in everyday tasks requires flexible action generation to handle complex, diverse real-world environments, such as objects with varying hardness and softness. Imitation Learning (IL) enables robots to learn complex tasks from expert demonstrations. However, a lot of existing methods rely on position/unilateral control, leaving challenges in tasks that require force information/control, like carefully grasping fragile or varying-hardness objects. As the need for diverse controls increases, there are demand for low-cost bimanual robots that consider various motor inputs. To address these challenges, we introduce Bilateral Control-Based Imitation Learning via Action Chunking with Transformers(Bi-ACT) and"A" "L"ow-cost "P"hysical "Ha"rdware Considering Diverse Motor Control Modes for Research in Everyday Bimanual Robotic Manipulation (ALPHA-$\alpha$). Bi-ACT leverages bilateral control to utilize both position and force information, enhancing the robot's adaptability to object characteristics such as hardness, shape, and weight. The concept of ALPHA-$\alpha$ is affordability, ease of use, repairability, ease of assembly, and diverse control modes (position, velocity, torque), allowing researchers/developers to freely build control systems using ALPHA-$\alpha$. In our experiments, we conducted a detailed analysis of Bi-ACT in unimanual manipulation tasks, confirming its superior performance and adaptability compared to Bi-ACT without force control. Based on these results, we applied Bi-ACT to bimanual manipulation tasks. Experimental results demonstrated high success rates in coordinated bimanual operations across multiple tasks. The effectiveness of the Bi-ACT and ALPHA-$\alpha$ can be seen through comprehensive real-world experiments. Video available at: //mertcookimg.github.io/alpha-biact/

The incredible development of federated learning (FL) has benefited various tasks in the domains of computer vision and natural language processing, and the existing frameworks such as TFF and FATE has made the deployment easy in real-world applications. However, federated graph learning (FGL), even though graph data are prevalent, has not been well supported due to its unique characteristics and requirements. The lack of FGL-related framework increases the efforts for accomplishing reproducible research and deploying in real-world applications. Motivated by such strong demand, in this paper, we first discuss the challenges in creating an easy-to-use FGL package and accordingly present our implemented package FederatedScope-GNN (FS-G), which provides (1) a unified view for modularizing and expressing FGL algorithms; (2) comprehensive DataZoo and ModelZoo for out-of-the-box FGL capability; (3) an efficient model auto-tuning component; and (4) off-the-shelf privacy attack and defense abilities. We validate the effectiveness of FS-G by conducting extensive experiments, which simultaneously gains many valuable insights about FGL for the community. Moreover, we employ FS-G to serve the FGL application in real-world E-commerce scenarios, where the attained improvements indicate great potential business benefits. We publicly release FS-G, as submodules of FederatedScope, at //github.com/alibaba/FederatedScope to promote FGL's research and enable broad applications that would otherwise be infeasible due to the lack of a dedicated package.

Click-through rate (CTR) prediction plays a critical role in recommender systems and online advertising. The data used in these applications are multi-field categorical data, where each feature belongs to one field. Field information is proved to be important and there are several works considering fields in their models. In this paper, we proposed a novel approach to model the field information effectively and efficiently. The proposed approach is a direct improvement of FwFM, and is named as Field-matrixed Factorization Machines (FmFM, or $FM^2$). We also proposed a new explanation of FM and FwFM within the FmFM framework, and compared it with the FFM. Besides pruning the cross terms, our model supports field-specific variable dimensions of embedding vectors, which acts as soft pruning. We also proposed an efficient way to minimize the dimension while keeping the model performance. The FmFM model can also be optimized further by caching the intermediate vectors, and it only takes thousands of floating-point operations (FLOPs) to make a prediction. Our experiment results show that it can out-perform the FFM, which is more complex. The FmFM model's performance is also comparable to DNN models which require much more FLOPs in runtime.

Graph convolution networks (GCN) are increasingly popular in many applications, yet remain notoriously hard to train over large graph datasets. They need to compute node representations recursively from their neighbors. Current GCN training algorithms suffer from either high computational costs that grow exponentially with the number of layers, or high memory usage for loading the entire graph and node embeddings. In this paper, we propose a novel efficient layer-wise training framework for GCN (L-GCN), that disentangles feature aggregation and feature transformation during training, hence greatly reducing time and memory complexities. We present theoretical analysis for L-GCN under the graph isomorphism framework, that L-GCN leads to as powerful GCNs as the more costly conventional training algorithm does, under mild conditions. We further propose L^2-GCN, which learns a controller for each layer that can automatically adjust the training epochs per layer in L-GCN. Experiments show that L-GCN is faster than state-of-the-arts by at least an order of magnitude, with a consistent of memory usage not dependent on dataset size, while maintaining comparable prediction performance. With the learned controller, L^2-GCN can further cut the training time in half. Our codes are available at //github.com/Shen-Lab/L2-GCN.