COMET:Combined Matrix for Elucidating Targets

Identifying the interaction targets of bioactive compounds is a foundational element for deciphering their pharmacological effects. Target prediction algorithms equip researchers with an effective tool to rapidly scope and explore potential targets. Here, we introduce the COMET, a multi-technological modular target prediction tool that provides comprehensive predictive insights, including similar active compounds, three-dimensional predicted binding modes, and probability scores, all within an average processing time of less than 10 minutes per task. With meticulously curated data, the COMET database encompasses 990,944 drug-target interaction pairs and 45,035 binding pockets, enabling predictions for 2,685 targets, which span confirmed and exploratory therapeutic targets for human diseases. In comparative testing using datasets from ChEMBL and BindingDB, COMET outperformed five other well-known algorithms, offering nearly an 80% probability of accurately identifying at least one true target within the top 15 predictions for a given compound. COMET also features a user-friendly web server, accessible freely at https://www.pdbbind-plus.org.cn/comet.

AlignMamba: Enhancing Multimodal Mamba with Local and Global Cross-modal Alignment

Cross-modal alignment is crucial for multimodal representation fusion due to the inherent heterogeneity between modalities. While Transformer-based methods have shown promising results in modeling inter-modal relationships, their quadratic computational complexity limits their applicability to long-sequence or large-scale data. Although recent Mamba-based approaches achieve linear complexity, their sequential scanning mechanism poses fundamental challenges in comprehensively modeling cross-modal relationships. To address this limitation, we propose AlignMamba, an efficient and effective method for multimodal fusion. Specifically, grounded in Optimal Transport, we introduce a local cross-modal alignment module that explicitly learns token-level correspondences between different modalities. Moreover, we propose a global cross-modal alignment loss based on Maximum Mean Discrepancy to implicitly enforce the consistency between different modal distributions. Finally, the unimodal representations after local and global alignment are passed to the Mamba backbone for further cross-modal interaction and multimodal fusion. Extensive experiments on complete and incomplete multimodal fusion tasks demonstrate the effectiveness and efficiency of the proposed method.

Enhancing Instruction-Following Capability of Visual-Language Models by Reducing Image Redundancy

Large Language Models (LLMs) have strong instruction-following capability to interpret and execute tasks as directed by human commands. Multimodal Large Language Models (MLLMs) have inferior instruction-following ability compared to LLMs. However, there is a significant gap in the instruction-following capabilities between the MLLMs and LLMs. In this study, we conduct a pilot experiment, which demonstrates that spatially down-sampling visual tokens significantly enhances the instruction-following capability of MLLMs. This is attributed to the substantial redundancy in visual modality. However, this intuitive method severely impairs the MLLM's multimodal understanding capability. In this paper, we propose Visual-Modality Token Compression (VMTC) and Cross-Modality Attention Inhibition (CMAI) strategies to alleviate this gap between MLLMs and LLMs by inhibiting the influence of irrelevant visual tokens during content generation, increasing the instruction-following ability of the MLLMs while retaining their multimodal understanding capacity. In VMTC module, the primary tokens are retained and the redundant tokens are condensed by token clustering and merging. In CMAI process, we aggregate text-to-image attentions by text-to-text attentions to obtain a text-to-image focus score. Attention inhibition is performed on the text-image token pairs with low scores. Our comprehensive experiments over instruction-following capabilities and VQA-V2, GQA, TextVQA, MME and MMBench five benchmarks, demonstrate that proposed strategy significantly enhances the instruction following capability of MLLMs while preserving the ability to understand and process multimodal inputs.

Exploiting Unlabeled Data with Multiple Expert Teachers for Open Vocabulary Aerial Object Detection and Its Orientation Adaptation

In recent years, aerial object detection has been increasingly pivotal in various earth observation applications. However, current algorithms are limited to detecting a set of pre-defined object categories, demanding sufficient annotated training samples, and fail to detect novel object categories. In this paper, we put forth a novel formulation of the aerial object detection problem, namely open-vocabulary aerial object detection (OVAD), which can detect objects beyond training categories without costly collecting new labeled data. We propose CastDet, a CLIP-activated student-teacher detection framework that serves as the first OVAD detector specifically designed for the challenging aerial scenario, where objects often exhibit weak appearance features and arbitrary orientations. Our framework integrates a robust localization teacher along with several box selection strategies to generate high-quality proposals for novel objects. Additionally, the RemoteCLIP model is adopted as an omniscient teacher, which provides rich knowledge to enhance classification capabilities for novel categories. A dynamic label queue is devised to maintain high-quality pseudo-labels during training. By doing so, the proposed CastDet boosts not only novel object proposals but also classification. Furthermore, we extend our approach from horizontal OVAD to oriented OVAD with tailored algorithm designs to effectively manage bounding box representation and pseudo-label generation. Extensive experiments for both tasks on multiple existing aerial object detection datasets demonstrate the effectiveness of our approach. The code is available at https://github.com/lizzy8587/CastDet.

A Unified Solution to Diverse Heterogeneities in One-shot Federated Learning

One-shot federated learning (FL) limits the communication between the server and clients to a single round, which largely decreases the privacy leakage risks in traditional FLs requiring multiple communications. However, we find existing one-shot FL frameworks are vulnerable to distributional heterogeneity due to their insufficient focus on data heterogeneity while concentrating predominantly on model heterogeneity. Filling this gap, we propose a unified, data-free, one-shot federated learning framework (FedHydra) that can effectively address both model and data heterogeneity. Rather than applying existing value-only learning mechanisms, a structure-value learning mechanism is proposed in FedHydra. Specifically, a new stratified learning structure is proposed to cover data heterogeneity, and the value of each item during computation reflects model heterogeneity. By this design, the data and model heterogeneity issues are simultaneously monitored from different aspects during learning. Consequently, FedHydra can effectively mitigate both issues by minimizing their inherent conflicts. We compared FedHydra with three SOTA baselines on four benchmark datasets. Experimental results show that our method outperforms the previous one-shot FL methods in both homogeneous and heterogeneous settings.

Efficient Diversity-based Experience Replay for Deep Reinforcement Learning

Deep Reinforcement Learning (DRL) has achieved remarkable success in solving complex decision-making problems by combining the representation capabilities of deep learning with the decision-making power of reinforcement learning. However, learning in sparse reward environments remains challenging due to insufficient feedback to guide the optimization of agents, especially in real-life environments with high-dimensional states. To tackle this issue, experience replay is commonly introduced to enhance learning efficiency through past experiences. Nonetheless, current methods of experience replay, whether based on uniform or prioritized sampling, frequently struggle with suboptimal learning efficiency and insufficient utilization of samples. This paper proposes a novel approach, diversity-based experience replay (DBER), which leverages the deterministic point process to prioritize diverse samples in state realizations. We conducted extensive experiments on Robotic Manipulation tasks in MuJoCo, Atari games, and realistic in-door environments in Habitat. The results show that our method not only significantly improves learning efficiency but also demonstrates superior performance in sparse reward environments with high-dimensional states, providing a simple yet effective solution for this field.

ChuLo: Chunk-Level Key Information Representation for Long Document Processing

Transformer-based models have achieved remarkable success in various Natural Language Processing (NLP) tasks, yet their ability to handle long documents is constrained by computational limitations. Traditional approaches, such as truncating inputs, sparse self-attention, and chunking, attempt to mitigate these issues, but they often lead to information loss and hinder the model's ability to capture long-range dependencies. In this paper, we introduce ChuLo, a novel chunk representation method for long document classification that addresses these limitations. Our ChuLo groups input tokens using unsupervised keyphrase extraction, emphasizing semantically important keyphrase based chunk to retain core document content while reducing input length. This approach minimizes information loss and improves the efficiency of Transformer-based models. Preserving all tokens in long document understanding, especially token classification tasks, is especially important to ensure that fine-grained annotations, which depend on the entire sequence context, are not lost. We evaluate our method on multiple long document classification tasks and long document token classification tasks, demonstrating its effectiveness through comprehensive qualitative and quantitative analyses.

Unity is Power: Semi-Asynchronous Collaborative Training of Large-Scale Models with Structured Pruning in Resource-Limited Clients

In this work, we study to release the potential of massive heterogeneous weak computing power to collaboratively train large-scale models on dispersed datasets. In order to improve both efficiency and accuracy in resource-adaptive collaborative learning, we take the first step to consider the \textit{unstructured pruning}, \textit{varying submodel architectures}, \textit{knowledge loss}, and \textit{straggler} challenges simultaneously. We propose a novel semi-asynchronous collaborative training framework, namely ${Co\text{-}S}^2{P}$, with data distribution-aware structured pruning and cross-block knowledge transfer mechanism to address the above concerns. Furthermore, we provide theoretical proof that ${Co\text{-}S}^2{P}$ can achieve asymptotic optimal convergence rate of $O(1/\sqrt{N^*EQ})$. Finally, we conduct extensive experiments on a real-world hardware testbed, in which 16 heterogeneous Jetson devices can be united to train large-scale models with parameters up to 0.11 billion. The experimental results demonstrate that $Co\text{-}S^2P$ improves accuracy by up to 8.8\% and resource utilization by up to 1.2$\times$ compared to state-of-the-art methods, while reducing memory consumption by approximately 22\% and training time by about 24\% on all resource-limited devices.

Improving the Precision of CNNs for Magnetic Resonance Spectral Modeling

Magnetic resonance spectroscopic imaging is a widely available imaging modality that can non-invasively provide a metabolic profile of the tissue of interest, yet is challenging to integrate clinically. One major reason is the expensive, expert data processing and analysis that is required. Using machine learning to predict MRS-related quantities offers avenues around this problem, but deep learning models bring their own challenges, especially model trust. Current research trends focus primarily on mean error metrics, but comprehensive precision metrics are also needed, e.g. standard deviations, confidence intervals, etc.. This work highlights why more comprehensive error characterization is important and how to improve the precision of CNNs for spectral modeling, a quantitative task. The results highlight advantages and trade-offs of these techniques that should be considered when addressing such regression tasks with CNNs. Detailed insights into the underlying mechanisms of each technique, and how they interact with other techniques, are discussed in depth.

A comprehensive study on Blood Cancer detection and classification using Convolutional Neural Network

Over the years in object detection several efficient Convolutional Neural Networks (CNN) networks, such as DenseNet201, InceptionV3, ResNet152v2, SEresNet152, VGG19, Xception gained significant attention due to their performance. Moreover, CNN paradigms have expanded to transfer learning and ensemble models from original CNN architectures. Research studies suggest that transfer learning and ensemble models are capable of increasing the accuracy of deep learning (DL) models. However, very few studies have conducted comprehensive experiments utilizing these techniques in detecting and localizing blood malignancies. Realizing the gap, this study conducted three experiments; in the first experiment -- six original CNNs were used, in the second experiment -- transfer learning and, in the third experiment a novel ensemble model DIX (DenseNet201, InceptionV3, and Xception) was developed to detect and classify blood cancer. The statistical result suggests that DIX outperformed the original and transfer learning performance, providing an accuracy of 99.12%. However, this study also provides a negative result in the case of transfer learning, as the transfer learning did not increase the accuracy of the original CNNs. Like many other cancers, blood cancer diseases require timely identification for effective treatment plans and increased survival possibilities. The high accuracy in detecting and categorization blood cancer detection using CNN suggests that the CNN model is promising in blood cancer disease detection. This research is significant in the fields of biomedical engineering, computer-aided disease diagnosis, and ML-based disease detection.