Molecular relational learning (MRL) is crucial for understanding the interaction behaviors between molecular pairs, a critical aspect of drug discovery and development. However, the large feasible model space of MRL poses significant challenges to benchmarking, and existing MRL frameworks face limitations in flexibility and scope. To address these challenges, avoid repetitive coding efforts, and ensure fair comparison of models, we introduce FlexMol, a comprehensive toolkit designed to facilitate the construction and evaluation of diverse model architectures across various datasets and performance metrics. FlexMol offers a robust suite of preset model components, including 16 drug encoders, 13 protein sequence encoders, 9 protein structure encoders, and 7 interaction layers. With its easy-to-use API and flexibility, FlexMol supports the dynamic construction of over 70, 000 distinct combinations of model architectures. Additionally, we provide detailed benchmark results and code examples to demonstrate FlexMol's effectiveness in simplifying and standardizing MRL model development and comparison.

This paper proposes a simple yet effective jailbreak attack named FlipAttack against black-box LLMs. First, from the autoregressive nature, we reveal that LLMs tend to understand the text from left to right and find that they struggle to comprehend the text when noise is added to the left side. Motivated by these insights, we propose to disguise the harmful prompt by constructing left-side noise merely based on the prompt itself, then generalize this idea to 4 flipping modes. Second, we verify the strong ability of LLMs to perform the text-flipping task, and then develop 4 variants to guide LLMs to denoise, understand, and execute harmful behaviors accurately. These designs keep FlipAttack universal, stealthy, and simple, allowing it to jailbreak black-box LLMs within only 1 query. Experiments on 8 LLMs demonstrate the superiority of FlipAttack. Remarkably, it achieves $\sim$98\% attack success rate on GPT-4o, and $\sim$98\% bypass rate against 5 guardrail models on average. The codes are available at GitHub\footnote{https://github.com/yueliu1999/FlipAttack}.

In the real world, as the complexity of optimization problems continues to increase, there is an urgent need to research more efficient optimization methods. Current optimization algorithms excel in solving problems with a fixed number of dimensions. However, their efficiency in searching dynamic multi-dimensional spaces is unsatisfactory. In response to the challenge of cross-dimensional search in multi-dimensional spaces with varying numbers of dimensions, this study proposes a new optimization algorithm-Dynamic Dimension Wrapping (DDW) algorithm. Firstly, by utilizing the Dynamic Time Warping (DTW) algorithm and Euclidean distance, a mapping relationship between different time series across dimensions is established, thus creating a fitness function suitable for dimensionally dynamic multi-dimensional space. Additionally, DDW introduces a novel, more efficient cross-dimensional search mechanism for dynamic multidimensional spaces. Finally, through comparative tests with 31 optimization algorithms in dynamic multidimensional space search, the results demonstrate that DDW exhibits outstanding search efficiency and provides search results closest to the actual optimal solution.

Foundation model-enabled generative artificial intelligence facilitates the development and implementation of agents, which can leverage distinguished reasoning and language processing capabilities to takes a proactive, autonomous role to pursue users' goals. Nevertheless, there is a lack of systematic knowledge to guide practitioners in designing the agents considering challenges of goal-seeking (including generating instrumental goals and plans), such as hallucinations inherent in foundation models, explainability of reasoning process, complex accountability, etc. To address this issue, we have performed a systematic literature review to understand the state-of-the-art foundation model-based agents and the broader ecosystem. In this paper, we present a pattern catalogue consisting of 17 architectural patterns with analyses of the context, forces, and trade-offs as the outcomes from the previous literature review. The proposed catalogue can provide holistic guidance for the effective use of patterns, and support the architecture design of foundation model-based agents by facilitating goal-seeking and plan generation.

Tandem mass spectrometry has played a pivotal role in advancing proteomics, enabling the high-throughput analysis of protein composition in biological tissues. Many deep learning methods have been developed for \emph{de novo} peptide sequencing task, i.e., predicting the peptide sequence for the observed mass spectrum. However, two key challenges seriously hinder the further advancement of this important task. Firstly, since there is no consensus for the evaluation datasets, the empirical results in different research papers are often not comparable, leading to unfair comparison. Secondly, the current methods are usually limited to amino acid-level or peptide-level precision and recall metrics. In this work, we present the first unified benchmark NovoBench for \emph{de novo} peptide sequencing, which comprises diverse mass spectrum data, integrated models, and comprehensive evaluation metrics. Recent impressive methods, including DeepNovo, PointNovo, Casanovo, InstaNovo, AdaNovo and $\pi$-HelixNovo are integrated into our framework. In addition to amino acid-level and peptide-level precision and recall, we evaluate the models' performance in terms of identifying post-tranlational modifications (PTMs), efficiency and robustness to peptide length, noise peaks and missing fragment ratio, which are important influencing factors while seldom be considered. Leveraging this benchmark, we conduct a large-scale study of current methods, report many insightful findings that open up new possibilities for future development. The benchmark will be open-sourced to facilitate future research and application.

Retrieval-Augmented Generation (RAG) has recently emerged as a promising solution to alleviate Large Language Model (LLM)'s deficiency in lack of knowledge. Existing RAG datasets, however, do not adequately represent the diverse and dynamic nature of real-world Question Answering (QA) tasks. To bridge this gap, we introduce the Comprehensive RAG Benchmark (CRAG), a factual question answering benchmark of 4,409 question-answer pairs and mock APIs to simulate web and Knowledge Graph (KG) search. CRAG is designed to encapsulate a diverse array of questions across five domains and eight question categories, reflecting varied entity popularity from popular to long-tail, and temporal dynamisms ranging from years to seconds. Our evaluation on this benchmark highlights the gap to fully trustworthy QA. Whereas most advanced LLMs achieve <=34% accuracy on CRAG, adding RAG in a straightforward manner improves the accuracy only to 44%. State-of-the-art industry RAG solutions only answer 63% questions without any hallucination. CRAG also reveals much lower accuracy in answering questions regarding facts with higher dynamism, lower popularity, or higher complexity, suggesting future research directions. The CRAG benchmark laid the groundwork for a KDD Cup 2024 challenge, attracting thousands of participants and submissions within the first 50 days of the competition. We commit to maintaining CRAG to serve research communities in advancing RAG solutions and general QA solutions.

Vision-Language Models (VLMs) are a significant technique for Artificial General Intelligence (AGI). With the fast growth of AGI, the security problem become one of the most important challenges for VLMs. In this paper, through extensive experiments, we demonstrate the vulnerability of the conventional adaptation methods for VLMs, which may bring significant security risks. In addition, as the size of the VLMs increases, performing conventional adversarial adaptation techniques on VLMs results in high computational costs. To solve these problems, we propose a parameter-efficient \underline{Adv}ersarial adaptation method named \underline{AdvLoRA} by \underline{Lo}w-\underline{R}ank \underline{A}daptation. At first, we investigate and reveal the intrinsic low-rank property during the adversarial adaptation for VLMs. Different from LoRA, we improve the efficiency and robustness of adversarial adaptation by designing a novel reparameterizing method based on parameter clustering and parameter alignment. In addition, an adaptive parameter update strategy is proposed to further improve the robustness. By these settings, our proposed AdvLoRA alleviates the model security and high resource waste problems. Extensive experiments demonstrate the effectiveness and efficiency of the AdvLoRA.

This paper reviews the NTIRE 2024 Challenge on Shortform UGC Video Quality Assessment (S-UGC VQA), where various excellent solutions are submitted and evaluated on the collected dataset KVQ from popular short-form video platform, i.e., Kuaishou/Kwai Platform. The KVQ database is divided into three parts, including 2926 videos for training, 420 videos for validation, and 854 videos for testing. The purpose is to build new benchmarks and advance the development of S-UGC VQA. The competition had 200 participants and 13 teams submitted valid solutions for the final testing phase. The proposed solutions achieved state-of-the-art performances for S-UGC VQA. The project can be found at https://github.com/lixinustc/KVQChallenge-CVPR-NTIRE2024.

Intent learning, which aims to learn users' intents for user understanding and item recommendation, has become a hot research spot in recent years. However, the existing methods suffer from complex and cumbersome alternating optimization, limiting the performance and scalability. To this end, we propose a novel intent learning method termed \underline{ELCRec}, by unifying behavior representation learning into an \underline{E}nd-to-end \underline{L}earnable \underline{C}lustering framework, for effective and efficient \underline{Rec}ommendation. Concretely, we encode users' behavior sequences and initialize the cluster centers (latent intents) as learnable neurons. Then, we design a novel learnable clustering module to separate different cluster centers, thus decoupling users' complex intents. Meanwhile, it guides the network to learn intents from behaviors by forcing behavior embeddings close to cluster centers. This allows simultaneous optimization of recommendation and clustering via mini-batch data. Moreover, we propose intent-assisted contrastive learning by using cluster centers as self-supervision signals, further enhancing mutual promotion. Both experimental results and theoretical analyses demonstrate the superiority of ELCRec from six perspectives. Compared to the runner-up, ELCRec improves NDCG@5 by 8.9\% and reduces computational costs by 22.5\% on Beauty dataset. Furthermore, due to the scalability and universal applicability, we deploy this method on the industrial recommendation system with 130 million page views and achieve promising results.

The discovery of causal relationships in a set of random variables is a fundamental objective of science and has also recently been argued as being an essential component towards real machine intelligence. One class of causal discovery techniques are founded based on the argument that there are inherent structural asymmetries between the causal and anti-causal direction which could be leveraged in determining the direction of causation. To go about capturing these discrepancies between cause and effect remains to be a challenge and many current state-of-the-art algorithms propose to compare the norms of the kernel mean embeddings of the conditional distributions. In this work, we argue that such approaches based on RKHS embeddings are insufficient in capturing principal markers of cause-effect asymmetry involving higher-order structural variabilities of the conditional distributions. We propose Kernel Intrinsic Invariance Measure with Heterogeneous Transform (KIIM-HT) which introduces a novel score measure based on heterogeneous transformation of RKHS embeddings to extract relevant higher-order moments of the conditional densities for causal discovery. Inference is made via comparing the score of each hypothetical cause-effect direction. Tests and comparisons on a synthetic dataset, a two-dimensional synthetic dataset and the real-world benchmark dataset T\"ubingen Cause-Effect Pairs verify our approach. In addition, we conduct a sensitivity analysis to the regularization parameter to faithfully compare previous work to our method and an experiment with trials on varied hyperparameter values to showcase the robustness of our algorithm.