M$^{3}$-20M: A Large-Scale Multi-Modal Molecule Dataset for AI-driven Drug Design and Discovery

This paper introduces M$^{3}$-20M, a large-scale Multi-Modal Molecular dataset that contains over 20 million molecules. Designed to support AI-driven drug design and discovery, M$^{3}$-20M is 71 times more in the number of molecules than the largest existing dataset, providing an unprecedented scale that can highly benefit training or fine-tuning large (language) models with superior performance for drug design and discovery. This dataset integrates one-dimensional SMILES, two-dimensional molecular graphs, three-dimensional molecular structures, physicochemical properties, and textual descriptions collected through web crawling and generated by using GPT-3.5, offering a comprehensive view of each molecule. To demonstrate the power of M$^{3}$-20M in drug design and discovery, we conduct extensive experiments on two key tasks: molecule generation and molecular property prediction, using large language models including GLM4, GPT-3.5, and GPT-4. Our experimental results show that M$^{3}$-20M can significantly boost model performance in both tasks. Specifically, it enables the models to generate more diverse and valid molecular structures and achieve higher property prediction accuracy than the existing single-modal datasets, which validates the value and potential of M$^{3}$-20M in supporting AI-driven drug design and discovery. The dataset is available at \url{https://github.com/bz99bz/M-3}.

Second FRCSyn-onGoing: Winning Solutions and Post-Challenge Analysis to Improve Face Recognition with Synthetic Data

Synthetic data is gaining increasing popularity for face recognition technologies, mainly due to the privacy concerns and challenges associated with obtaining real data, including diverse scenarios, quality, and demographic groups, among others. It also offers some advantages over real data, such as the large amount of data that can be generated or the ability to customize it to adapt to specific problem-solving needs. To effectively use such data, face recognition models should also be specifically designed to exploit synthetic data to its fullest potential. In order to promote the proposal of novel Generative AI methods and synthetic data, and investigate the application of synthetic data to better train face recognition systems, we introduce the 2nd FRCSyn-onGoing challenge, based on the 2nd Face Recognition Challenge in the Era of Synthetic Data (FRCSyn), originally launched at CVPR 2024. This is an ongoing challenge that provides researchers with an accessible platform to benchmark i) the proposal of novel Generative AI methods and synthetic data, and ii) novel face recognition systems that are specifically proposed to take advantage of synthetic data. We focus on exploring the use of synthetic data both individually and in combination with real data to solve current challenges in face recognition such as demographic bias, domain adaptation, and performance constraints in demanding situations, such as age disparities between training and testing, changes in the pose, or occlusions. Very interesting findings are obtained in this second edition, including a direct comparison with the first one, in which synthetic databases were restricted to DCFace and GANDiffFace.

Effectively Enhancing Vision Language Large Models by Prompt Augmentation and Caption Utilization

Recent studies have shown that Vision Language Large Models (VLLMs) may output content not relevant to the input images. This problem, called the hallucination phenomenon, undoubtedly degrades VLLM performance. Therefore, various anti-hallucination techniques have been proposed to make model output more reasonable and accurate. Despite their successes, from extensive tests we found that augmenting the prompt (e.g. word appending, rewriting, and spell error etc.) may change model output and make the output hallucinate again. To cure this drawback, we propose a new instruct-tuning framework called Prompt Augmentation and Caption Utilization (PACU) to boost VLLM's generation ability under the augmented prompt scenario. Concretely, on the one hand, PACU exploits existing LLMs to augment and evaluate diverse prompts automatically. The resulting high-quality prompts are utilized to enhance VLLM's ability to process different prompts. On the other hand, PACU exploits image captions to jointly work with image features as well as the prompts for response generation. When the visual feature is inaccurate, LLM can capture useful information from the image captions for response generation. Extensive experiments on hallucination evaluation and prompt-augmented datasets demonstrate that our PACU method can work well with existing schemes to effectively boost VLLM model performance. Code is available in https://github.com/zhaominyiz/PACU.

One Model for Two Tasks: Cooperatively Recognizing and Recovering Low-Resolution Scene Text Images by Iterative Mutual Guidance

Scene text recognition (STR) from high-resolution (HR) images has been significantly successful, however text reading on low-resolution (LR) images is still challenging due to insufficient visual information. Therefore, recently many scene text image super-resolution (STISR) models have been proposed to generate super-resolution (SR) images for the LR ones, then STR is done on the SR images, which thus boosts recognition performance. Nevertheless, these methods have two major weaknesses. On the one hand, STISR approaches may generate imperfect or even erroneous SR images, which mislead the subsequent recognition of STR models. On the other hand, as the STISR and STR models are jointly optimized, to pursue high recognition accuracy, the fidelity of SR images may be spoiled. As a result, neither the recognition performance nor the fidelity of STISR models are desirable. Then, can we achieve both high recognition performance and good fidelity? To this end, in this paper we propose a novel method called IMAGE (the abbreviation of Iterative MutuAl GuidancE) to effectively recognize and recover LR scene text images simultaneously. Concretely, IMAGE consists of a specialized STR model for recognition and a tailored STISR model to recover LR images, which are optimized separately. And we develop an iterative mutual guidance mechanism, with which the STR model provides high-level semantic information as clue to the STISR model for better super-resolution, meanwhile the STISR model offers essential low-level pixel clue to the STR model for more accurate recognition. Extensive experiments on two LR datasets demonstrate the superiority of our method over the existing works on both recognition performance and super-resolution fidelity.

SlerpFace: Face Template Protection via Spherical Linear Interpolation

Contemporary face recognition systems use feature templates extracted from face images to identify persons. To enhance privacy, face template protection techniques are widely employed to conceal sensitive identity and appearance information stored in the template. This paper identifies an emerging privacy attack form utilizing diffusion models that could nullify prior protection, referred to as inversion attacks. The attack can synthesize high-quality, identity-preserving face images from templates, revealing persons' appearance. Based on studies of the diffusion model's generative capability, this paper proposes a defense to deteriorate the attack, by rotating templates to a noise-like distribution. This is achieved efficiently by spherically and linearly interpolating templates, or slerp, on their located hypersphere. This paper further proposes to group-wisely divide and drop out templates' feature dimensions, to enhance the irreversibility of rotated templates. The division of groups and dropouts within each group are learned in a recognition-favored way. The proposed techniques are concretized as a novel face template protection technique, SlerpFace. Extensive experiments show that SlerpFace provides satisfactory recognition accuracy and comprehensive privacy protection against inversion and other attack forms, superior to prior arts.

CausalFormer: An Interpretable Transformer for Temporal Causal Discovery

Temporal causal discovery is a crucial task aimed at uncovering the causal relations within time series data. The latest temporal causal discovery methods usually train deep learning models on prediction tasks to uncover the causality between time series. They capture causal relations by analyzing the parameters of some components of the trained models, e.g., attention weights and convolution weights. However, this is an incomplete mapping process from the model parameters to the causality and fails to investigate the other components, e.g., fully connected layers and activation functions, that are also significant for causal discovery. To facilitate the utilization of the whole deep learning models in temporal causal discovery, we proposed an interpretable transformer-based causal discovery model termed CausalFormer, which consists of the causality-aware transformer and the decomposition-based causality detector. The causality-aware transformer learns the causal representation of time series data using a prediction task with the designed multi-kernel causal convolution which aggregates each input time series along the temporal dimension under the temporal priority constraint. Then, the decomposition-based causality detector interprets the global structure of the trained causality-aware transformer with the proposed regression relevance propagation to identify potential causal relations and finally construct the causal graph. Experiments on synthetic, simulated, and real datasets demonstrate the state-of-the-art performance of CausalFormer on discovering temporal causality. Our code is available at https://github.com/lingbai-kong/CausalFormer.

Second Edition FRCSyn Challenge at CVPR 2024: Face Recognition Challenge in the Era of Synthetic Data

Synthetic data is gaining increasing relevance for training machine learning models. This is mainly motivated due to several factors such as the lack of real data and intra-class variability, time and errors produced in manual labeling, and in some cases privacy concerns, among others. This paper presents an overview of the 2nd edition of the Face Recognition Challenge in the Era of Synthetic Data (FRCSyn) organized at CVPR 2024. FRCSyn aims to investigate the use of synthetic data in face recognition to address current technological limitations, including data privacy concerns, demographic biases, generalization to novel scenarios, and performance constraints in challenging situations such as aging, pose variations, and occlusions. Unlike the 1st edition, in which synthetic data from DCFace and GANDiffFace methods was only allowed to train face recognition systems, in this 2nd edition we propose new sub-tasks that allow participants to explore novel face generative methods. The outcomes of the 2nd FRCSyn Challenge, along with the proposed experimental protocol and benchmarking contribute significantly to the application of synthetic data to face recognition.

Privacy-Preserving Face Recognition Using Trainable Feature Subtraction

The widespread adoption of face recognition has led to increasing privacy concerns, as unauthorized access to face images can expose sensitive personal information. This paper explores face image protection against viewing and recovery attacks. Inspired by image compression, we propose creating a visually uninformative face image through feature subtraction between an original face and its model-produced regeneration. Recognizable identity features within the image are encouraged by co-training a recognition model on its high-dimensional feature representation. To enhance privacy, the high-dimensional representation is crafted through random channel shuffling, resulting in randomized recognizable images devoid of attacker-leverageable texture details. We distill our methodologies into a novel privacy-preserving face recognition method, MinusFace. Experiments demonstrate its high recognition accuracy and effective privacy protection. Its code is available at https://github.com/Tencent/TFace.

Molecular Property Prediction Based on Graph Structure Learning

Molecular property prediction (MPP) is a fundamental but challenging task in the computer-aided drug discovery process. More and more recent works employ different graph-based models for MPP, which have made considerable progress in improving prediction performance. However, current models often ignore relationships between molecules, which could be also helpful for MPP. For this sake, in this paper we propose a graph structure learning (GSL) based MPP approach, called GSL-MPP. Specifically, we first apply graph neural network (GNN) over molecular graphs to extract molecular representations. Then, with molecular fingerprints, we construct a molecular similarity graph (MSG). Following that, we conduct graph structure learning on the MSG (i.e., molecule-level graph structure learning) to get the final molecular embeddings, which are the results of fusing both GNN encoded molecular representations and the relationships among molecules, i.e., combining both intra-molecule and inter-molecule information. Finally, we use these molecular embeddings to perform MPP. Extensive experiments on seven various benchmark datasets show that our method could achieve state-of-the-art performance in most cases, especially on classification tasks. Further visualization studies also demonstrate the good molecular representations of our method.

scRNA-seq Data Clustering by Cluster-aware Iterative Contrastive Learning

Single-cell RNA sequencing (scRNA-seq) enables researchers to analyze gene expression at single-cell level. One important task in scRNA-seq data analysis is unsupervised clustering, which helps identify distinct cell types, laying down the foundation for other downstream analysis tasks. In this paper, we propose a novel method called Cluster-aware Iterative Contrastive Learning (CICL in short) for scRNA-seq data clustering, which utilizes an iterative representation learning and clustering framework to progressively learn the clustering structure of scRNA-seq data with a cluster-aware contrastive loss. CICL consists of a Transformer encoder, a clustering head, a projection head and a contrastive loss module. First, CICL extracts the feature vectors of the original and augmented data by the Transformer encoder. Then, it computes the clustering centroids by K-means and employs the student t-distribution to assign pseudo-labels to all cells in the clustering head. The projection-head uses a Multi-Layer Perceptron (MLP) to obtain projections of the augmented data. At last, both pseudo-labels and projections are used in the contrastive loss to guide the model training. Such a process goes iteratively so that the clustering result becomes better and better. Extensive experiments on 25 real world scRNA-seq datasets show that CICL outperforms the SOTA methods. Concretely, CICL surpasses the existing methods by from 14% to 280%, and from 5% to 133% on average in terms of performance metrics ARI and NMI respectively.