Bi-Level Graph Structure Learning for Next POI Recommendation

Next point-of-interest (POI) recommendation aims to predict a user's next destination based on sequential check-in history and a set of POI candidates. Graph neural networks (GNNs) have demonstrated a remarkable capability in this endeavor by exploiting the extensive global collaborative signals present among POIs. However, most of the existing graph-based approaches construct graph structures based on pre-defined heuristics, failing to consider inherent hierarchical structures of POI features such as geographical locations and visiting peaks, or suffering from noisy and incomplete structures in graphs. To address the aforementioned issues, this paper presents a novel Bi-level Graph Structure Learning (BiGSL) for next POI recommendation. BiGSL first learns a hierarchical graph structure to capture the fine-to-coarse connectivity between POIs and prototypes, and then uses a pairwise learning module to dynamically infer relationships between POI pairs and prototype pairs. Based on the learned bi-level graphs, our model then employs a multi-relational graph network that considers both POI- and prototype-level neighbors, resulting in improved POI representations. Our bi-level structure learning scheme is more robust to data noise and incompleteness, and improves the exploration ability for recommendation by alleviating sparsity issues. Experimental results on three real-world datasets demonstrate the superiority of our model over existing state-of-the-art methods, with a significant improvement in recommendation accuracy and exploration performance.

Pin-Tuning: Parameter-Efficient In-Context Tuning for Few-Shot Molecular Property Prediction

Molecular property prediction (MPP) is integral to drug discovery and material science, but often faces the challenge of data scarcity in real-world scenarios. Addressing this, few-shot molecular property prediction (FSMPP) has been developed. Unlike other few-shot tasks, FSMPP typically employs a pre-trained molecular encoder and a context-aware classifier, benefiting from molecular pre-training and molecular context information. Despite these advancements, existing methods struggle with the ineffective fine-tuning of pre-trained encoders. We attribute this issue to the imbalance between the abundance of tunable parameters and the scarcity of labeled molecules, and the lack of contextual perceptiveness in the encoders. To overcome this hurdle, we propose a parameter-efficient in-context tuning method, named Pin-Tuning. Specifically, we propose a lightweight adapter for pre-trained message passing layers (MP-Adapter) and Bayesian weight consolidation for pre-trained atom/bond embedding layers (Emb-BWC), to achieve parameter-efficient tuning while preventing over-fitting and catastrophic forgetting. Additionally, we enhance the MP-Adapters with contextual perceptiveness. This innovation allows for in-context tuning of the pre-trained encoder, thereby improving its adaptability for specific FSMPP tasks. When evaluated on public datasets, our method demonstrates superior tuning with fewer trainable parameters, improving few-shot predictive performance.

Reprogramming Pretrained Target-Specific Diffusion Models for Dual-Target Drug Design

Dual-target therapeutic strategies have become a compelling approach and attracted significant attention due to various benefits, such as their potential in overcoming drug resistance in cancer therapy. Considering the tremendous success that deep generative models have achieved in structure-based drug design in recent years, we formulate dual-target drug design as a generative task and curate a novel dataset of potential target pairs based on synergistic drug combinations. We propose to design dual-target drugs with diffusion models that are trained on single-target protein-ligand complex pairs. Specifically, we align two pockets in 3D space with protein-ligand binding priors and build two complex graphs with shared ligand nodes for SE(3)-equivariant composed message passing, based on which we derive a composed drift in both 3D and categorical probability space in the generative process. Our algorithm can well transfer the knowledge gained in single-target pretraining to dual-target scenarios in a zero-shot manner. We also repurpose linker design methods as strong baselines for this task. Extensive experiments demonstrate the effectiveness of our method compared with various baselines.

Little Giants: Synthesizing High-Quality Embedding Data at Scale

Synthetic data generation has become an increasingly popular way of training models without the need for large, manually labeled datasets. For tasks like text embedding, synthetic data offers diverse and scalable training examples, significantly reducing the cost of human annotation. However, most current approaches rely heavily on proprietary models like GPT-4, which are expensive and inefficient for generating large-scale embedding data. In this paper, we introduce SPEED, a framework that aligns open-source small models (8B) to efficiently generate large-scale synthetic embedding data. Through supervised fine-tuning, preference optimization, and self-improvement, SPEED enables small open-source models to produce high-quality data. Remarkably, SPEED uses only less than 1/10 of the GPT API calls, outperforming the state-of-the-art embedding model E5_mistral when both are trained solely on their synthetic data. Using this efficient generator, we conduct a comprehensive study on how various factors within the alignment pipeline impact data quality and reveal the scaling law for synthetic embedding data.

Beyond Filtering: Adaptive Image-Text Quality Enhancement for MLLM Pretraining

Multimodal large language models (MLLMs) have made significant strides by integrating visual and textual modalities. A critical factor in training MLLMs is the quality of image-text pairs within multimodal pretraining datasets. However, $\textit {de facto}$ filter-based data quality enhancement paradigms often discard a substantial portion of high-quality image data due to inadequate semantic alignment between images and texts, leading to inefficiencies in data utilization and scalability. In this paper, we propose the Adaptive Image-Text Quality Enhancer (AITQE), a model that dynamically assesses and enhances the quality of image-text pairs. AITQE employs a text rewriting mechanism for low-quality pairs and incorporates a negative sample learning strategy to improve evaluative capabilities by integrating deliberately selected low-quality samples during training. Unlike prior approaches that significantly alter text distributions, our method minimally adjusts text to preserve data volume while enhancing quality. Experimental results demonstrate that AITQE surpasses existing methods on various benchmark, effectively leveraging raw data and scaling efficiently with increasing data volumes. We hope our work will inspire future works. The code and model are available at: https://github.com/hanhuang22/AITQE.

Matrix Profile for Anomaly Detection on Multidimensional Time Series

The Matrix Profile (MP), a versatile tool for time series data mining, has been shown effective in time series anomaly detection (TSAD). This paper delves into the problem of anomaly detection in multidimensional time series, a common occurrence in real-world applications. For instance, in a manufacturing factory, multiple sensors installed across the site collect time-varying data for analysis. The Matrix Profile, named for its role in profiling the matrix storing pairwise distance between subsequences of univariate time series, becomes complex in multidimensional scenarios. If the input univariate time series has n subsequences, the pairwise distance matrix is a n x n matrix. In a multidimensional time series with d dimensions, the pairwise distance information must be stored in a n x n x d tensor. In this paper, we first analyze different strategies for condensing this tensor into a profile vector. We then investigate the potential of extending the MP to efficiently find k-nearest neighbors for anomaly detection. Finally, we benchmark the multidimensional MP against 19 baseline methods on 119 multidimensional TSAD datasets. The experiments covers three learning setups: unsupervised, supervised, and semi-supervised. MP is the only method that consistently delivers high performance across all setups.

Preserving Individuality while Following the Crowd: Understanding the Role of User Taste and Crowd Wisdom in Online Product Rating Prediction

Numerous algorithms have been developed for online product rating prediction, but the specific influence of user and product information in determining the final prediction score remains largely unexplored. Existing research often relies on narrowly defined data settings, which overlooks real-world challenges such as the cold-start problem, cross-category information utilization, and scalability and deployment issues. To delve deeper into these aspects, and particularly to uncover the roles of individual user taste and collective wisdom, we propose a unique and practical approach that emphasizes historical ratings at both the user and product levels, encapsulated using a continuously updated dynamic tree representation. This representation effectively captures the temporal dynamics of users and products, leverages user information across product categories, and provides a natural solution to the cold-start problem. Furthermore, we have developed an efficient data processing strategy that makes this approach highly scalable and easily deployable. Comprehensive experiments in real industry settings demonstrate the effectiveness of our approach. Notably, our findings reveal that individual taste dominates over collective wisdom in online product rating prediction, a perspective that contrasts with the commonly observed wisdom of the crowd phenomenon in other domains. This dominance of individual user taste is consistent across various model types, including the boosting tree model, recurrent neural network (RNN), and transformer-based architectures. This observation holds true across the overall population, within individual product categories, and in cold-start scenarios. Our findings underscore the significance of individual user tastes in the context of online product rating prediction and the robustness of our approach across different model architectures.

Beyond Efficiency: Molecular Data Pruning for Enhanced Generalization

With the emergence of various molecular tasks and massive datasets, how to perform efficient training has become an urgent yet under-explored issue in the area. Data pruning (DP), as an oft-stated approach to saving training burdens, filters out less influential samples to form a coreset for training. However, the increasing reliance on pretrained models for molecular tasks renders traditional in-domain DP methods incompatible. Therefore, we propose a Molecular data Pruning framework for enhanced Generalization (MolPeg), which focuses on the source-free data pruning scenario, where data pruning is applied with pretrained models. By maintaining two models with different updating paces during training, we introduce a novel scoring function to measure the informativeness of samples based on the loss discrepancy. As a plug-and-play framework, MolPeg realizes the perception of both source and target domain and consistently outperforms existing DP methods across four downstream tasks. Remarkably, it can surpass the performance obtained from full-dataset training, even when pruning up to 60-70% of the data on HIV and PCBA dataset. Our work suggests that the discovery of effective data-pruning metrics could provide a viable path to both enhanced efficiency and superior generalization in transfer learning.

GR-MG: Leveraging Partially Annotated Data via Multi-Modal Goal Conditioned Policy

The robotics community has consistently aimed to achieve generalizable robot manipulation with flexible natural language instructions. One of the primary challenges is that obtaining robot data fully annotated with both actions and texts is time-consuming and labor-intensive. However, partially annotated data, such as human activity videos without action labels and robot play data without language labels, is much easier to collect. Can we leverage these data to enhance the generalization capability of robots? In this paper, we propose GR-MG, a novel method which supports conditioning on both a language instruction and a goal image. During training, GR-MG samples goal images from trajectories and conditions on both the text and the goal image or solely on the image when text is unavailable. During inference, where only the text is provided, GR-MG generates the goal image via a diffusion-based image-editing model and condition on both the text and the generated image. This approach enables GR-MG to leverage large amounts of partially annotated data while still using language to flexibly specify tasks. To generate accurate goal images, we propose a novel progress-guided goal image generation model which injects task progress information into the generation process, significantly improving the fidelity and the performance. In simulation experiments, GR-MG improves the average number of tasks completed in a row of 5 from 3.35 to 4.04. In real-robot experiments, GR-MG is able to perform 47 different tasks and improves the success rate from 62.5% to 75.0% and 42.4% to 57.6% in simple and generalization settings, respectively. Code and checkpoints will be available at the project page: https://gr-mg.github.io/.

MME-RealWorld: Could Your Multimodal LLM Challenge High-Resolution Real-World Scenarios that are Difficult for Humans?

Comprehensive evaluation of Multimodal Large Language Models (MLLMs) has recently garnered widespread attention in the research community. However, we observe that existing benchmarks present several common barriers that make it difficult to measure the significant challenges that models face in the real world, including: 1) small data scale leads to a large performance variance; 2) reliance on model-based annotations results in restricted data quality; 3) insufficient task difficulty, especially caused by the limited image resolution. To tackle these issues, we introduce MME-RealWorld. Specifically, we collect more than $300$K images from public datasets and the Internet, filtering $13,366$ high-quality images for annotation. This involves the efforts of professional $25$ annotators and $7$ experts in MLLMs, contributing to $29,429$ question-answer pairs that cover $43$ subtasks across $5$ real-world scenarios, extremely challenging even for humans. As far as we know, MME-RealWorld is the largest manually annotated benchmark to date, featuring the highest resolution and a targeted focus on real-world applications. We further conduct a thorough evaluation involving $28$ prominent MLLMs, such as GPT-4o, Gemini 1.5 Pro, and Claude 3.5 Sonnet. Our results show that even the most advanced models struggle with our benchmarks, where none of them reach $60\%$ accuracy. The challenges of perceiving high-resolution images and understanding complex real-world scenarios remain urgent issues to be addressed. The data and evaluation code are released at https://mme-realworld.github.io/ .