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DNA-encoded library (DEL) screening has revolutionized the detection of protein-ligand interactions through read counts, enabling rapid exploration of vast chemical spaces. However, noise in read counts, stemming from nonspecific interactions, can mislead this exploration process. We present DEL-Ranking, a novel distribution-correction denoising framework that addresses these challenges. Our approach introduces two key innovations: (1) a novel ranking loss that rectifies relative magnitude relationships between read counts, enabling the learning of causal features determining activity levels, and (2) an iterative algorithm employing self-training and consistency loss to establish model coherence between activity label and read count predictions. Furthermore, we contribute three new DEL screening datasets, the first to comprehensively include multi-dimensional molecular representations, protein-ligand enrichment values, and their activity labels. These datasets mitigate data scarcity issues in AI-driven DEL screening research. Rigorous evaluation on diverse DEL datasets demonstrates DEL-Ranking's superior performance across multiple correlation metrics, with significant improvements in binding affinity prediction accuracy. Our model exhibits zero-shot generalization ability across different protein targets and successfully identifies potential motifs determining compound binding affinity. This work advances DEL screening analysis and provides valuable resources for future research in this area.

Capitalizing on image-level pre-trained models for various downstream tasks has recently emerged with promising performance. However, the paradigm of "image pre-training followed by video fine-tuning" for high-dimensional video data inevitably poses significant performance bottlenecks. Furthermore, in the medical domain, many surgical video tasks encounter additional challenges posed by the limited availability of video data and the necessity for comprehensive spatial-temporal modeling. Recently, Parameter-Efficient Image-to-Video Transfer Learning has emerged as an efficient and effective paradigm for video action recognition tasks, which employs image-level pre-trained models with promising feature transferability and involves cross-modality temporal modeling with minimal fine-tuning. Nevertheless, the effectiveness and generalizability of this paradigm within intricate surgical domain remain unexplored. In this paper, we delve into a novel problem of efficiently adapting image-level pre-trained models to specialize in fine-grained surgical phase recognition, termed as Parameter-Efficient Image-to-Surgical-Video Transfer Learning. Firstly, we develop a parameter-efficient transfer learning benchmark SurgPETL for surgical phase recognition, and conduct extensive experiments with three advanced methods based on ViTs of two distinct scales pre-trained on five large-scale natural and medical datasets. Then, we introduce the Spatial-Temporal Adaptation module, integrating a standard spatial adapter with a novel temporal adapter to capture detailed spatial features and establish connections across temporal sequences for robust spatial-temporal modeling. Extensive experiments on three challenging datasets spanning various surgical procedures demonstrate the effectiveness of SurgPETL with STA., Comment: submitted to TMI

Multimodal large language models (MLLMs) have demonstrated promising results in a variety of tasks that combine vision and language. As these models become more integral to research and applications, conducting comprehensive evaluations of their capabilities has grown increasingly important. However, most existing benchmarks fail to consider that, in certain situations, images need to be interpreted within a broader context. In this work, we introduce a new benchmark, named as CODIS, designed to assess the ability of models to use context provided in free-form text to enhance visual comprehension. Our findings indicate that MLLMs consistently fall short of human performance on this benchmark. Further analysis confirms that these models struggle to effectively extract and utilize contextual information to improve their understanding of images. This underscores the pressing need to enhance the ability of MLLMs to comprehend visuals in a context-dependent manner. View our project website at https://thunlp-mt.github.io/CODIS.

$\textit{Implicit neural representations}$ (INRs) aim to learn a $\textit{continuous function}$ (i.e., a neural network) to represent an image, where the input and output of the function are pixel coordinates and RGB/Gray values, respectively. However, images tend to consist of many objects whose colors are not perfectly consistent, resulting in the challenge that image is actually a $\textit{discontinuous piecewise function}$ and cannot be well estimated by a continuous function. In this paper, we empirically investigate that if a neural network is enforced to fit a discontinuous piecewise function to reach a fixed small error, the time costs will increase exponentially with respect to the boundaries in the spatial domain of the target signal. We name this phenomenon the $\textit{exponential-increase}$ hypothesis. Under the $\textit{exponential-increase}$ hypothesis, learning INRs for images with many objects will converge very slowly. To address this issue, we first prove that partitioning a complex signal into several sub-regions and utilizing piecewise INRs to fit that signal can significantly speed up the convergence. Based on this fact, we introduce a simple partition mechanism to boost the performance of two INR methods for image reconstruction: one for learning INRs, and the other for learning-to-learn INRs. In both cases, we partition an image into different sub-regions and dedicate smaller networks for each part. In addition, we further propose two partition rules based on regular grids and semantic segmentation maps, respectively. Extensive experiments validate the effectiveness of the proposed partitioning methods in terms of learning INR for a single image (ordinary learning framework) and the learning-to-learn framework., Comment: Proceedings of the IEEE/CVF International Conference on Computer Vision. 2023

This paper describes two intelligibility prediction systems derived from a pretrained noise-robust automatic speech recognition (ASR) model for the second Clarity Prediction Challenge (CPC2). One system is intrusive and leverages the hidden representations of the ASR model. The other system is non-intrusive and makes predictions with derived ASR uncertainty. The ASR model is only pretrained with a simulated noisy speech corpus and does not take advantage of the CPC2 data. For that reason, the intelligibility prediction systems are robust to unseen scenarios given the accurate prediction performance on the CPC2 evaluation.

Graph clustering is a fundamental task in graph analysis, and recent advances in utilizing graph neural networks (GNNs) have shown impressive results. Despite the success of existing GNN-based graph clustering methods, they often overlook the quality of graph structure, which is inherent in real-world graphs due to their sparse and multifarious nature, leading to subpar performance. Graph structure learning allows refining the input graph by adding missing links and removing spurious connections. However, previous endeavors in graph structure learning have predominantly centered around supervised settings, and cannot be directly applied to our specific clustering tasks due to the absence of ground-truth labels. To bridge the gap, we propose a novel method called \textbf{ho}mophily-enhanced structure \textbf{le}arning for graph clustering (HoLe). Our motivation stems from the observation that subtly enhancing the degree of homophily within the graph structure can significantly improve GNNs and clustering outcomes. To realize this objective, we develop two clustering-oriented structure learning modules, i.e., hierarchical correlation estimation and cluster-aware sparsification. The former module enables a more accurate estimation of pairwise node relationships by leveraging guidance from latent and clustering spaces, while the latter one generates a sparsified structure based on the similarity matrix and clustering assignments. Additionally, we devise a joint optimization approach alternating between training the homophily-enhanced structure learning and GNN-based clustering, thereby enforcing their reciprocal effects. Extensive experiments on seven benchmark datasets of various types and scales, across a range of clustering metrics, demonstrate the superiority of HoLe against state-of-the-art baselines., Comment: 11 pages with 7 figures. Accepted by CIKM'23