GDiffRetro: Retrosynthesis Prediction with Dual Graph Enhanced Molecular Representation and Diffusion Generation

Retrosynthesis prediction focuses on identifying reactants capable of synthesizing a target product. Typically, the retrosynthesis prediction involves two phases: Reaction Center Identification and Reactant Generation. However, we argue that most existing methods suffer from two limitations in the two phases: (i) Existing models do not adequately capture the ``face'' information in molecular graphs for the reaction center identification. (ii) Current approaches for the reactant generation predominantly use sequence generation in a 2D space, which lacks versatility in generating reasonable distributions for completed reactive groups and overlooks molecules' inherent 3D properties. To overcome the above limitations, we propose GDiffRetro. For the reaction center identification, GDiffRetro uniquely integrates the original graph with its corresponding dual graph to represent molecular structures, which helps guide the model to focus more on the faces in the graph. For the reactant generation, GDiffRetro employs a conditional diffusion model in 3D to further transform the obtained synthon into a complete reactant. Our experimental findings reveal that GDiffRetro outperforms state-of-the-art semi-template models across various evaluative metrics.

NILE: Internal Consistency Alignment in Large Language Models

As a crucial step to enhance LLMs alignment with human intentions, Instruction Fine-Tuning (IFT) has a high demand on dataset quality. However, existing IFT datasets often contain knowledge that is inconsistent with LLMs' internal knowledge learned from the pre-training phase, which can greatly affect the efficacy of IFT. To address this issue, we introduce NILE (iNternal consIstency aLignmEnt) framework, aimed at optimizing IFT datasets to unlock LLMs' capability further. NILE operates by eliciting target pre-trained LLM's internal knowledge corresponding to instruction data. The internal knowledge is leveraged to revise the answer in IFT datasets. Additionally, we propose a novel Internal Consistency Filtering (ICF) method to filter training samples, ensuring its high consistency with LLM's internal knowledge. Our experiments demonstrate that NILE-aligned IFT datasets sharply boost LLM performance across multiple LLM ability evaluation datasets, achieving up to 66.6% gain on Arena-Hard and 68.5% on Alpaca-Eval V2. Further analysis confirms that each component of the NILE}framework contributes to these substantial performance improvements, and provides compelling evidence that dataset consistency with pre-trained internal knowledge is pivotal for maximizing LLM potential.

TrendSim: Simulating Trending Topics in Social Media Under Poisoning Attacks with LLM-based Multi-agent System

Trending topics have become a significant part of modern social media, attracting users to participate in discussions of breaking events. However, they also bring in a new channel for poisoning attacks, resulting in negative impacts on society. Therefore, it is urgent to study this critical problem and develop effective strategies for defense. In this paper, we propose TrendSim, an LLM-based multi-agent system to simulate trending topics in social media under poisoning attacks. Specifically, we create a simulation environment for trending topics that incorporates a time-aware interaction mechanism, centralized message dissemination, and an interactive system. Moreover, we develop LLM-based human-like agents to simulate users in social media, and propose prototype-based attackers to replicate poisoning attacks. Besides, we evaluate TrendSim from multiple aspects to validate its effectiveness. Based on TrendSim, we conduct simulation experiments to study four critical problems about poisoning attacks on trending topics for social benefit.

DOGE: Towards Versatile Visual Document Grounding and Referring

In recent years, Multimodal Large Language Models (MLLMs) have increasingly emphasized grounding and referring capabilities to achieve detailed understanding and flexible user interaction. However, in the realm of visual document understanding, these capabilities lag behind due to the scarcity of fine-grained datasets and comprehensive benchmarks. To fill this gap, we propose the DOcument Grounding and Eferring data engine (DOGE-Engine), which produces two types of high-quality fine-grained document data: multi-granular parsing data for enhancing fundamental text localization and recognition capabilities; and instruction-tuning data to activate MLLM's grounding and referring capabilities during dialogue and reasoning. Additionally, using our engine, we construct DOGE-Bench, which encompasses 7 grounding and referring tasks across 3 document types (chart, poster, PDF document), providing comprehensive evaluations for fine-grained document understanding. Furthermore, leveraging the data generated by our engine, we develop a strong baseline model, DOGE. This pioneering MLLM is capable of accurately referring and grounding texts at multiple granularities within document images. Our code, data, and model will be open-sourced for community development.

Fusion Matters: Learning Fusion in Deep Click-through Rate Prediction Models

The evolution of previous Click-Through Rate (CTR) models has mainly been driven by proposing complex components, whether shallow or deep, that are adept at modeling feature interactions. However, there has been less focus on improving fusion design. Instead, two naive solutions, stacked and parallel fusion, are commonly used. Both solutions rely on pre-determined fusion connections and fixed fusion operations. It has been repetitively observed that changes in fusion design may result in different performances, highlighting the critical role that fusion plays in CTR models. While there have been attempts to refine these basic fusion strategies, these efforts have often been constrained to specific settings or dependent on specific components. Neural architecture search has also been introduced to partially deal with fusion design, but it comes with limitations. The complexity of the search space can lead to inefficient and ineffective results. To bridge this gap, we introduce OptFusion, a method that automates the learning of fusion, encompassing both the connection learning and the operation selection. We have proposed a one-shot learning algorithm tackling these tasks concurrently. Our experiments are conducted over three large-scale datasets. Extensive experiments prove both the effectiveness and efficiency of OptFusion in improving CTR model performance. Our code implementation is available here\url{https://github.com/kexin-kxzhang/OptFusion}.

Comprehending Knowledge Graphs with Large Language Models for Recommender Systems

Recently, the introduction of knowledge graphs (KGs) has significantly advanced recommender systems by facilitating the discovery of potential associations between items. However, existing methods still face several limitations. First, most KGs suffer from missing facts or limited scopes. This can lead to biased knowledge representations, thereby constraining the model's performance. Second, existing methods typically convert textual information into IDs, resulting in the loss of natural semantic connections between different items. Third, existing methods struggle to capture high-order relationships in global KGs due to their inefficient layer-by-layer information propagation mechanisms, which are prone to introducing significant noise. To address these limitations, we propose a novel method called CoLaKG, which leverages large language models (LLMs) for knowledge-aware recommendation. The extensive world knowledge and remarkable reasoning capabilities of LLMs enable them to supplement KGs. Additionally, the strong text comprehension abilities of LLMs allow for a better understanding of semantic information. Based on this, we first extract subgraphs centered on each item from the KG and convert them into textual inputs for the LLM. The LLM then outputs its comprehension of these item-centered subgraphs, which are subsequently transformed into semantic embeddings. Furthermore, to utilize the global information of the KG, we construct an item-item graph using these semantic embeddings, which can directly capture higher-order associations between items. Both the semantic embeddings and the structural information from the item-item graph are effectively integrated into the recommendation model through our designed representation alignment and neighbor augmentation modules. Extensive experiments on four real-world datasets demonstrate the superiority of our method.

Mitigating the Language Mismatch and Repetition Issues in LLM-based Machine Translation via Model Editing

Large Language Models (LLMs) have recently revolutionized the NLP field, while they still fall short in some specific down-stream tasks. In the work, we focus on utilizing LLMs to perform machine translation, where we observe that two patterns of errors frequently occur and drastically affect the translation quality: language mismatch and repetition. The work sets out to explore the potential for mitigating these two issues by leveraging model editing methods, e.g., by locating Feed-Forward Network (FFN) neurons or something that are responsible for the errors and deactivating them in the inference time. We find that directly applying such methods either limited effect on the targeted errors or has significant negative side-effect on the general translation quality, indicating that the located components may also be crucial for ensuring machine translation with LLMs on the rails. To this end, we propose to refine the located components by fetching the intersection of the locating results under different language settings, filtering out the aforementioned information that is irrelevant to targeted errors. The experiment results empirically demonstrate that our methods can effectively reduce the language mismatch and repetition ratios and meanwhile enhance or keep the general translation quality in most cases.

RevisEval: Improving LLM-as-a-Judge via Response-Adapted References

With significant efforts in recent studies, LLM-as-a-Judge has become a cost-effective alternative to human evaluation for assessing the text generation quality in a wide range of tasks. However, there still remains a reliability gap between LLM-as-a-Judge and human evaluation. One important reason is the lack of guided oracles in the evaluation process. Motivated by the role of reference pervasively used in classic text evaluation, we introduce RevisEval, a novel text generation evaluation paradigm via the response-adapted references. RevisEval is driven by the key observation that an ideal reference should maintain the necessary relevance to the response to be evaluated. Specifically, RevisEval leverages the text revision capabilities of large language models (LLMs) to adaptively revise the response, then treat the revised text as the reference (response-adapted reference) for the subsequent evaluation. Extensive experiments demonstrate that RevisEval outperforms traditional reference-free and reference-based evaluation paradigms that use LLM-as-a-Judge across NLG tasks and open-ended instruction-following tasks. More importantly, our response-adapted references can further boost the classical text metrics, e.g., BLEU and BERTScore, compared to traditional references and even rival the LLM-as-a-Judge. A detailed analysis is also conducted to confirm RevisEval's effectiveness in bias reduction, the impact of inference cost, and reference relevance.

Interpretable Triplet Importance for Personalized Ranking

Personalized item ranking has been a crucial component contributing to the performance of recommender systems. As a representative approach, pairwise ranking directly optimizes the ranking with user implicit feedback by constructing (\textit{user}, \textit{positive item}, \textit{negative item}) triplets. Several recent works have noticed that treating all triplets equally may hardly achieve the best effects. They assign different importance scores to negative items, user-item pairs, or triplets, respectively. However, almost all the generated importance scores are groundless and hard to interpret, thus far from trustworthy and transparent. To tackle these, we propose the \textit{Triplet Shapley} -- a Shapely value-based method to measure the triplet importance in an interpretable manner. Due to the huge number of triplets, we transform the original Shapley value calculation to the Monte Carlo (MC) approximation, where the guarantee for the approximation unbiasedness is also provided. To stabilize the MC approximation, we adopt a control covariates-based method. Finally, we utilize the triplet Shapley value to guide the resampling of important triplets for benefiting the model learning. Extensive experiments are conducted on six public datasets involving classical matrix factorization- and graph neural network-based recommendation models. Empirical results and subsequent analysis show that our model consistently outperforms the state-of-the-art methods.

Collaborative Performance Prediction for Large Language Models

Comprehensively understanding and accurately predicting the performance of large language models across diverse downstream tasks has emerged as a pivotal challenge in NLP research. The pioneering scaling law on downstream works demonstrated intrinsic similarities within model families and utilized such similarities for performance prediction. However, they tend to overlook the similarities between model families and only consider design factors listed in the original scaling law. To overcome these limitations, we introduce a novel framework, Collaborative Performance Prediction (CPP), which significantly enhances prediction accuracy by leveraging the historical performance of various models on downstream tasks and other design factors for both model and task. We also collect a collaborative data sourced from online platforms containing both historical performance and additional design factors. With the support of the collaborative data, CPP not only surpasses traditional scaling laws in predicting the performance of scaled LLMs but also facilitates a detailed analysis of factor importance, an area previously overlooked.