Data-Driven Parametrization of Molecular Mechanics Force Fields for Expansive Chemical Space Coverage

A force field is a critical component in molecular dynamics simulations for computational drug discovery. It must achieve high accuracy within the constraints of molecular mechanics' (MM) limited functional forms, which offers high computational efficiency. With the rapid expansion of synthetically accessible chemical space, traditional look-up table approaches face significant challenges. In this study, we address this issue using a modern data-driven approach, developing ByteFF, an Amber-compatible force field for drug-like molecules. To create ByteFF, we generated an expansive and highly diverse molecular dataset at the B3LYP-D3(BJ)/DZVP level of theory. This dataset includes 2.4 million optimized molecular fragment geometries with analytical Hessian matrices, along with 3.2 million torsion profiles. We then trained an edge-augmented, symmetry-preserving molecular graph neural network (GNN) on this dataset, employing a carefully optimized training strategy. Our model predicts all bonded and non-bonded MM force field parameters for drug-like molecules simultaneously across a broad chemical space. ByteFF demonstrates state-of-the-art performance on various benchmark datasets, excelling in predicting relaxed geometries, torsional energy profiles, and conformational energies and forces. Its exceptional accuracy and expansive chemical space coverage make ByteFF a valuable tool for multiple stages of computational drug discovery.

Enhancing Multi-Class Anomaly Detection via Diffusion Refinement with Dual Conditioning

Anomaly detection, the technique of identifying abnormal samples using only normal samples, has attracted widespread interest in industry. Existing one-model-per-category methods often struggle with limited generalization capabilities due to their focus on a single category, and can fail when encountering variations in product. Recent feature reconstruction methods, as representatives in one-model-all-categories schemes, face challenges including reconstructing anomalous samples and blurry reconstructions. In this paper, we creatively combine a diffusion model and a transformer for multi-class anomaly detection. This approach leverages diffusion to obtain high-frequency information for refinement, greatly alleviating the blurry reconstruction problem while maintaining the sampling efficiency of the reverse diffusion process. The task is transformed into image inpainting to disconnect the input-output correlation, thereby mitigating the "identical shortcuts" problem and avoiding the model from reconstructing anomalous samples. Besides, we introduce category-awareness using dual conditioning to ensure the accuracy of prediction and reconstruction in the reverse diffusion process, preventing excessive deviation from the target category, thus effectively enabling multi-class anomaly detection. Futhermore, Spatio-temporal fusion is also employed to fuse heatmaps predicted at different timesteps and scales, enhancing the performance of multi-class anomaly detection. Extensive experiments on benchmark datasets demonstrate the superior performance and exceptional multi-class anomaly detection capabilities of our proposed method compared to others.

MatchDet: A Collaborative Framework for Image Matching and Object Detection

Image matching and object detection are two fundamental and challenging tasks, while many related applications consider them two individual tasks (i.e. task-individual). In this paper, a collaborative framework called MatchDet (i.e. task-collaborative) is proposed for image matching and object detection to obtain mutual improvements. To achieve the collaborative learning of the two tasks, we propose three novel modules, including a Weighted Spatial Attention Module (WSAM) for Detector, and Weighted Attention Module (WAM) and Box Filter for Matcher. Specifically, the WSAM highlights the foreground regions of target image to benefit the subsequent detector, the WAM enhances the connection between the foreground regions of pair images to ensure high-quality matches, and Box Filter mitigates the impact of false matches. We evaluate the approaches on a new benchmark with two datasets called Warp-COCO and miniScanNet. Experimental results show our approaches are effective and achieve competitive improvements.

Pruning Deep Neural Networks from a Sparsity Perspective

In recent years, deep network pruning has attracted significant attention in order to enable the rapid deployment of AI into small devices with computation and memory constraints. Pruning is often achieved by dropping redundant weights, neurons, or layers of a deep network while attempting to retain a comparable test performance. Many deep pruning algorithms have been proposed with impressive empirical success. However, existing approaches lack a quantifiable measure to estimate the compressibility of a sub-network during each pruning iteration and thus may under-prune or over-prune the model. In this work, we propose PQ Index (PQI) to measure the potential compressibility of deep neural networks and use this to develop a Sparsity-informed Adaptive Pruning (SAP) algorithm. Our extensive experiments corroborate the hypothesis that for a generic pruning procedure, PQI decreases first when a large model is being effectively regularized and then increases when its compressibility reaches a limit that appears to correspond to the beginning of underfitting. Subsequently, PQI decreases again when the model collapse and significant deterioration in the performance of the model start to occur. Additionally, our experiments demonstrate that the proposed adaptive pruning algorithm with proper choice of hyper-parameters is superior to the iterative pruning algorithms such as the lottery ticket-based pruning methods, in terms of both compression efficiency and robustness.

Global Meets Local: Effective Multi-Label Image Classification via Category-Aware Weak Supervision

Multi-label image classification, which can be categorized into label-dependency and region-based methods, is a challenging problem due to the complex underlying object layouts. Although region-based methods are less likely to encounter issues with model generalizability than label-dependency methods, they often generate hundreds of meaningless or noisy proposals with non-discriminative information, and the contextual dependency among the localized regions is often ignored or over-simplified. This paper builds a unified framework to perform effective noisy-proposal suppression and to interact between global and local features for robust feature learning. Specifically, we propose category-aware weak supervision to concentrate on non-existent categories so as to provide deterministic information for local feature learning, restricting the local branch to focus on more high-quality regions of interest. Moreover, we develop a cross-granularity attention module to explore the complementary information between global and local features, which can build the high-order feature correlation containing not only global-to-local, but also local-to-local relations. Both advantages guarantee a boost in the performance of the whole network. Extensive experiments on two large-scale datasets (MS-COCO and VOC 2007) demonstrate that our framework achieves superior performance over state-of-the-art methods.