Nearest neighbor-based similarity searching is a common task in chemistry, with notable use cases in drug discovery. Yet, some of the most commonly used approaches for this task still leverage a brute-force approach. In practice this can be computationally costly and overly time-consuming, due in part to the sheer size of modern chemical databases. Previous computational advancements for this task have generally relied on improvements to hardware or dataset-specific tricks that lack generalizability. Approaches that leverage lower-complexity searching algorithms remain relatively underexplored. However, many of these algorithms are approximate solutions and/or struggle with typical high-dimensional chemical embeddings. Here we evaluate whether a combination of low-dimensional chemical embeddings and a k-d tree data structure can achieve fast nearest neighbor queries while maintaining performance on standard chemical similarity search benchmarks. We examine different dimensionality reductions of standard chemical embeddings as well as a learned, structurally-aware embedding -- SmallSA -- for this task. With this framework, searches on over one billion chemicals execute in less than a second on a single CPU core, five orders of magnitude faster than the brute-force approach. We also demonstrate that SmallSA achieves competitive performance on chemical similarity benchmarks.
相關內容
Hyperspectral 3D imaging aims to acquire both depth and spectral information of a scene. However, existing methods are either prohibitively expensive and bulky or compromise on spectral and depth accuracy. In this work, we present Dispersed Structured Light (DSL), a cost-effective and compact method for accurate hyperspectral 3D imaging. DSL modifies a traditional projector-camera system by placing a sub-millimeter thick diffraction grating film front of the projector. The grating disperses structured light based on light wavelength. To utilize the dispersed structured light, we devise a model for dispersive projection image formation and a per-pixel hyperspectral 3D reconstruction method. We validate DSL by instantiating a compact experimental prototype. DSL achieves spectral accuracy of 18.8nm full-width half-maximum (FWHM) and depth error of 1mm. We demonstrate that DSL outperforms prior work on practical hyperspectral 3D imaging. DSL promises accurate and practical hyperspectral 3D imaging for diverse application domains, including computer vision and graphics, cultural heritage, geology, and biology.
Point processes are finding growing applications in numerous fields, such as neuroscience, high frequency finance and social media. So classic problems of classification and clustering are of increasing interest. However, analytic study of misclassification error probability in multi-class classification has barely begun. In this paper, we tackle the multi-class likelihood classification problem for point processes and develop, for the first time, both asymptotic upper and lower bounds on the error rate in terms of computable pair-wise affinities. We apply these general results to classifying renewal processes. Under some technical conditions, we show that the bounds have exponential decay and give explicit associated constants. The results are illustrated with a non-trivial simulation.
Training energy-based models (EBMs) on high-dimensional data can be both challenging and time-consuming, and there exists a noticeable gap in sample quality between EBMs and other generative frameworks like GANs and diffusion models. To close this gap, inspired by the recent efforts of learning EBMs by maximizing diffusion recovery likelihood (DRL), we propose cooperative diffusion recovery likelihood (CDRL), an effective approach to tractably learn and sample from a series of EBMs defined on increasingly noisy versions of a dataset, paired with an initializer model for each EBM. At each noise level, the two models are jointly estimated within a cooperative training framework: samples from the initializer serve as starting points that are refined by a few MCMC sampling steps from the EBM. The EBM is then optimized by maximizing recovery likelihood, while the initializer model is optimized by learning from the difference between the refined samples and the initial samples. In addition, we made several practical designs for EBM training to further improve the sample quality. Combining these advances, our approach significantly boost the generation performance compared to existing EBM methods on CIFAR-10 and ImageNet datasets. We also demonstrate the effectiveness of our models for several downstream tasks, including classifier-free guided generation, compositional generation, image inpainting and out-of-distribution detection.
Understanding information cascades in networks is a fundamental issue in numerous applications. Current researches often sample cascade information into several independent paths or subgraphs to learn a simple cascade representation. However, these approaches fail to exploit the hierarchical semantic associations between different modalities, limiting their predictive performance. In this work, we propose a novel Hierarchical Information Enhancement Network (HIENet) for cascade prediction. Our approach integrates fundamental cascade sequence, user social graphs, and sub-cascade graph into a unified framework. Specifically, HIENet utilizes DeepWalk to sample cascades information into a series of sequences. It then gathers path information between users to extract the social relationships of propagators. Additionally, we employ a time-stamped graph convolutional network to aggregate sub-cascade graph information effectively. Ultimately, we introduce a Multi-modal Cascade Transformer to powerfully fuse these clues, providing a comprehensive understanding of cascading process. Extensive experiments have demonstrated the effectiveness of the proposed method.
Recent advancements in Artificial Intelligence (AI) have profoundly influenced medical fields, by providing tools to reduce clinical workloads. However, most AI models are constrained to execute unimodal tasks, in stark contrast to the comprehensive approaches utilized by medical professionals. To address this, here we present RO-LMM, a multi-purpose large multimodal model (LMM) tailored for the field of radiation oncology. This model covers series of tasks within clinical workflow, adept at clinical report summarization, radiation treatment plan suggestion, and plan-guided target volume segmentation. In particular, to perform consecutive clinical tasks, we further present a novel Consistency Embedding Fine-Tuning (CEFTune) technique, which boosts LMM's robustness to noisy inputs while preserving the capability of handling clean inputs, and transform this concept into LMM-driven segmentation framework as Consistency Embedding Segmentation~(CESEG). Experimental results on multi-centre cohorts demonstrate our RO-LMM's promising performance for multiple clinical tasks with generalization capabilities.
Recently, graph neural networks (GNNs) have been widely used for document classification. However, most existing methods are based on static word co-occurrence graphs without sentence-level information, which poses three challenges:(1) word ambiguity, (2) word synonymity, and (3) dynamic contextual dependency. To address these challenges, we propose a novel GNN-based sparse structure learning model for inductive document classification. Specifically, a document-level graph is initially generated by a disjoint union of sentence-level word co-occurrence graphs. Our model collects a set of trainable edges connecting disjoint words between sentences and employs structure learning to sparsely select edges with dynamic contextual dependencies. Graphs with sparse structures can jointly exploit local and global contextual information in documents through GNNs. For inductive learning, the refined document graph is further fed into a general readout function for graph-level classification and optimization in an end-to-end manner. Extensive experiments on several real-world datasets demonstrate that the proposed model outperforms most state-of-the-art results, and reveal the necessity to learn sparse structures for each document.
It has been shown that deep neural networks are prone to overfitting on biased training data. Towards addressing this issue, meta-learning employs a meta model for correcting the training bias. Despite the promising performances, super slow training is currently the bottleneck in the meta learning approaches. In this paper, we introduce a novel Faster Meta Update Strategy (FaMUS) to replace the most expensive step in the meta gradient computation with a faster layer-wise approximation. We empirically find that FaMUS yields not only a reasonably accurate but also a low-variance approximation of the meta gradient. We conduct extensive experiments to verify the proposed method on two tasks. We show our method is able to save two-thirds of the training time while still maintaining the comparable or achieving even better generalization performance. In particular, our method achieves the state-of-the-art performance on both synthetic and realistic noisy labels, and obtains promising performance on long-tailed recognition on standard benchmarks.
Collaborative filtering often suffers from sparsity and cold start problems in real recommendation scenarios, therefore, researchers and engineers usually use side information to address the issues and improve the performance of recommender systems. In this paper, we consider knowledge graphs as the source of side information. We propose MKR, a Multi-task feature learning approach for Knowledge graph enhanced Recommendation. MKR is a deep end-to-end framework that utilizes knowledge graph embedding task to assist recommendation task. The two tasks are associated by cross&compress units, which automatically share latent features and learn high-order interactions between items in recommender systems and entities in the knowledge graph. We prove that cross&compress units have sufficient capability of polynomial approximation, and show that MKR is a generalized framework over several representative methods of recommender systems and multi-task learning. Through extensive experiments on real-world datasets, we demonstrate that MKR achieves substantial gains in movie, book, music, and news recommendation, over state-of-the-art baselines. MKR is also shown to be able to maintain a decent performance even if user-item interactions are sparse.
Text in natural images is of arbitrary orientations, requiring detection in terms of oriented bounding boxes. Normally, a multi-oriented text detector often involves two key tasks: 1) text presence detection, which is a classification problem disregarding text orientation; 2) oriented bounding box regression, which concerns about text orientation. Previous methods rely on shared features for both tasks, resulting in degraded performance due to the incompatibility of the two tasks. To address this issue, we propose to perform classification and regression on features of different characteristics, extracted by two network branches of different designs. Concretely, the regression branch extracts rotation-sensitive features by actively rotating the convolutional filters, while the classification branch extracts rotation-invariant features by pooling the rotation-sensitive features. The proposed method named Rotation-sensitive Regression Detector (RRD) achieves state-of-the-art performance on three oriented scene text benchmark datasets, including ICDAR 2015, MSRA-TD500, RCTW-17 and COCO-Text. Furthermore, RRD achieves a significant improvement on a ship collection dataset, demonstrating its generality on oriented object detection.
Image segmentation is considered to be one of the critical tasks in hyperspectral remote sensing image processing. Recently, convolutional neural network (CNN) has established itself as a powerful model in segmentation and classification by demonstrating excellent performances. The use of a graphical model such as a conditional random field (CRF) contributes further in capturing contextual information and thus improving the segmentation performance. In this paper, we propose a method to segment hyperspectral images by considering both spectral and spatial information via a combined framework consisting of CNN and CRF. We use multiple spectral cubes to learn deep features using CNN, and then formulate deep CRF with CNN-based unary and pairwise potential functions to effectively extract the semantic correlations between patches consisting of three-dimensional data cubes. Effective piecewise training is applied in order to avoid the computationally expensive iterative CRF inference. Furthermore, we introduce a deep deconvolution network that improves the segmentation masks. We also introduce a new dataset and experimented our proposed method on it along with several widely adopted benchmark datasets to evaluate the effectiveness of our method. By comparing our results with those from several state-of-the-art models, we show the promising potential of our method.
小貼士
登錄享
相關主題
注冊地址： 北京市海淀區羊坊店路18號2幢3層301-191