Sculpting Molecules in 3D: A Flexible Substructure Aware Framework for Text-Oriented Molecular Optimization

The integration of deep learning, particularly AI-Generated Content, with high-quality data derived from ab initio calculations has emerged as a promising avenue for transforming the landscape of scientific research. However, the challenge of designing molecular drugs or materials that incorporate multi-modality prior knowledge remains a critical and complex undertaking. Specifically, achieving a practical molecular design necessitates not only meeting the diversity requirements but also addressing structural and textural constraints with various symmetries outlined by domain experts. In this article, we present an innovative approach to tackle this inverse design problem by formulating it as a multi-modality guidance generation/optimization task. Our proposed solution involves a textural-structure alignment symmetric diffusion framework for the implementation of molecular generation/optimization tasks, namely 3DToMolo. 3DToMolo aims to harmonize diverse modalities, aligning them seamlessly to produce molecular structures adhere to specified symmetric structural and textural constraints by experts in the field. Experimental trials across three guidance generation settings have shown a superior hit generation performance compared to state-of-the-art methodologies. Moreover, 3DToMolo demonstrates the capability to generate novel molecules, incorporating specified target substructures, without the need for prior knowledge. This work not only holds general significance for the advancement of deep learning methodologies but also paves the way for a transformative shift in molecular design strategies. 3DToMolo creates opportunities for a more nuanced and effective exploration of the vast chemical space, opening new frontiers in the development of molecular entities with tailored properties and functionalities.

Q-Refine: A Perceptual Quality Refiner for AI-Generated Image

With the rapid evolution of the Text-to-Image (T2I) model in recent years, their unsatisfactory generation result has become a challenge. However, uniformly refining AI-Generated Images (AIGIs) of different qualities not only limited optimization capabilities for low-quality AIGIs but also brought negative optimization to high-quality AIGIs. To address this issue, a quality-award refiner named Q-Refine is proposed. Based on the preference of the Human Visual System (HVS), Q-Refine uses the Image Quality Assessment (IQA) metric to guide the refining process for the first time, and modify images of different qualities through three adaptive pipelines. Experimental shows that for mainstream T2I models, Q-Refine can perform effective optimization to AIGIs of different qualities. It can be a general refiner to optimize AIGIs from both fidelity and aesthetic quality levels, thus expanding the application of the T2I generation models.

Audio-visual Saliency for Omnidirectional Videos

Visual saliency prediction for omnidirectional videos (ODVs) has shown great significance and necessity for omnidirectional videos to help ODV coding, ODV transmission, ODV rendering, etc.. However, most studies only consider visual information for ODV saliency prediction while audio is rarely considered despite its significant influence on the viewing behavior of ODV. This is mainly due to the lack of large-scale audio-visual ODV datasets and corresponding analysis. Thus, in this paper, we first establish the largest audio-visual saliency dataset for omnidirectional videos (AVS-ODV), which comprises the omnidirectional videos, audios, and corresponding captured eye-tracking data for three video sound modalities including mute, mono, and ambisonics. Then we analyze the visual attention behavior of the observers under various omnidirectional audio modalities and visual scenes based on the AVS-ODV dataset. Furthermore, we compare the performance of several state-of-the-art saliency prediction models on the AVS-ODV dataset and construct a new benchmark. Our AVS-ODV datasets and the benchmark will be released to facilitate future research.

Rumor Detection with Diverse Counterfactual Evidence

The growth in social media has exacerbated the threat of fake news to individuals and communities. This draws increasing attention to developing efficient and timely rumor detection methods. The prevailing approaches resort to graph neural networks (GNNs) to exploit the post-propagation patterns of the rumor-spreading process. However, these methods lack inherent interpretation of rumor detection due to the black-box nature of GNNs. Moreover, these methods suffer from less robust results as they employ all the propagation patterns for rumor detection. In this paper, we address the above issues with the proposed Diverse Counterfactual Evidence framework for Rumor Detection (DCE-RD). Our intuition is to exploit the diverse counterfactual evidence of an event graph to serve as multi-view interpretations, which are further aggregated for robust rumor detection results. Specifically, our method first designs a subgraph generation strategy to efficiently generate different subgraphs of the event graph. We constrain the removal of these subgraphs to cause the change in rumor detection results. Thus, these subgraphs naturally serve as counterfactual evidence for rumor detection. To achieve multi-view interpretation, we design a diversity loss inspired by Determinantal Point Processes (DPP) to encourage diversity among the counterfactual evidence. A GNN-based rumor detection model further aggregates the diverse counterfactual evidence discovered by the proposed DCE-RD to achieve interpretable and robust rumor detection results. Extensive experiments on two real-world datasets show the superior performance of our method. Our code is available at https://github.com/Vicinity111/DCE-RD.

Implicit Neural Representation Learning for Hyperspectral Image Super-Resolution

Hyperspectral image (HSI) super-resolution without additional auxiliary image remains a constant challenge due to its high-dimensional spectral patterns, where learning an effective spatial and spectral representation is a fundamental issue. Recently, Implicit Neural Representations (INRs) are making strides as a novel and effective representation, especially in the reconstruction task. Therefore, in this work, we propose a novel HSI reconstruction model based on INR which represents HSI by a continuous function mapping a spatial coordinate to its corresponding spectral radiance values. In particular, as a specific implementation of INR, the parameters of parametric model are predicted by a hypernetwork that operates on feature extraction using convolution network. It makes the continuous functions map the spatial coordinates to pixel values in a content-aware manner. Moreover, periodic spatial encoding are deeply integrated with the reconstruction procedure, which makes our model capable of recovering more high frequency details. To verify the efficacy of our model, we conduct experiments on three HSI datasets (CAVE, NUS, and NTIRE2018). Experimental results show that the proposed model can achieve competitive reconstruction performance in comparison with the state-of-the-art methods. In addition, we provide an ablation study on the effect of individual components of our model. We hope this paper could server as a potent reference for future research.