Determining Domain of Machine Learning Models using Kernel Density Estimates: Applications in Materials Property Prediction

Knowledge of the domain of applicability of a machine learning model is essential to ensuring accurate and reliable model predictions. In this work, we develop a new approach of assessing model domain and demonstrate that our approach provides accurate and meaningful designation of in-domain versus out-of-domain when applied across multiple model types and material property data sets. Our approach assesses the distance between a test and training data point in feature space by using kernel density estimation and shows that this distance provides an effective tool for domain determination. We show that chemical groups considered unrelated based on established chemical knowledge exhibit significant dissimilarities by our measure. We also show that high measures of dissimilarity are associated with poor model performance (i.e., high residual magnitudes) and poor estimates of model uncertainty (i.e., unreliable uncertainty estimation). Automated tools are provided to enable researchers to establish acceptable dissimilarity thresholds to identify whether new predictions of their own machine learning models are in-domain versus out-of-domain.

Test-Time Training on Graphs with Large Language Models

Graph Neural Networks have demonstrated great success in various fields of multimedia. However, the distribution shift between the training and test data challenges the effectiveness of GNNs. To mitigate this challenge, Test-Time Training (TTT) has been proposed as a promising approach. Traditional TTT methods require a demanding unsupervised training strategy to capture the information from test to benefit the main task. Inspired by the great annotation ability of Large Language Models (LLMs) on Text-Attributed Graphs (TAGs), we propose to enhance the test-time training on graphs with LLMs as annotators. In this paper, we design a novel Test-Time Training pipeline, LLMTTT, which conducts the test-time adaptation under the annotations by LLMs on a carefully-selected node set. Specifically, LLMTTT introduces a hybrid active node selection strategy that considers not only node diversity and representativeness, but also prediction signals from the pre-trained model. Given annotations from LLMs, a two-stage training strategy is designed to tailor the test-time model with the limited and noisy labels. A theoretical analysis ensures the validity of our method and extensive experiments demonstrate that the proposed LLMTTT can achieve a significant performance improvement compared to existing Out-of-Distribution (OOD) generalization methods.

BiVRec: Bidirectional View-based Multimodal Sequential Recommendation

The integration of multimodal information into sequential recommender systems has attracted significant attention in recent research. In the initial stages of multimodal sequential recommendation models, the mainstream paradigm was ID-dominant recommendations, wherein multimodal information was fused as side information. However, due to their limitations in terms of transferability and information intrusion, another paradigm emerged, wherein multimodal features were employed directly for recommendation, enabling recommendation across datasets. Nonetheless, it overlooked user ID information, resulting in low information utilization and high training costs. To this end, we propose an innovative framework, BivRec, that jointly trains the recommendation tasks in both ID and multimodal views, leveraging their synergistic relationship to enhance recommendation performance bidirectionally. To tackle the information heterogeneity issue, we first construct structured user interest representations and then learn the synergistic relationship between them. Specifically, BivRec comprises three modules: Multi-scale Interest Embedding, comprehensively modeling user interests by expanding user interaction sequences with multi-scale patching; Intra-View Interest Decomposition, constructing highly structured interest representations using carefully designed Gaussian attention and Cluster attention; and Cross-View Interest Learning, learning the synergistic relationship between the two recommendation views through coarse-grained overall semantic similarity and fine-grained interest allocation similarity BiVRec achieves state-of-the-art performance on five datasets and showcases various practical advantages.

InfiMM-HD: A Leap Forward in High-Resolution Multimodal Understanding

Multimodal Large Language Models (MLLMs) have experienced significant advancements recently. Nevertheless, challenges persist in the accurate recognition and comprehension of intricate details within high-resolution images. Despite being indispensable for the development of robust MLLMs, this area remains underinvestigated. To tackle this challenge, our work introduces InfiMM-HD, a novel architecture specifically designed for processing images of different resolutions with low computational overhead. This innovation facilitates the enlargement of MLLMs to higher-resolution capabilities. InfiMM-HD incorporates a cross-attention module and visual windows to reduce computation costs. By integrating this architectural design with a four-stage training pipeline, our model attains improved visual perception efficiently and cost-effectively. Empirical study underscores the robustness and effectiveness of InfiMM-HD, opening new avenues for exploration in related areas. Codes and models can be found at https://huggingface.co/Infi-MM/infimm-hd

Cumulative Distribution Function based General Temporal Point Processes

Temporal Point Processes (TPPs) hold a pivotal role in modeling event sequences across diverse domains, including social networking and e-commerce, and have significantly contributed to the advancement of recommendation systems and information retrieval strategies. Through the analysis of events such as user interactions and transactions, TPPs offer valuable insights into behavioral patterns, facilitating the prediction of future trends. However, accurately forecasting future events remains a formidable challenge due to the intricate nature of these patterns. The integration of Neural Networks with TPPs has ushered in the development of advanced deep TPP models. While these models excel at processing complex and nonlinear temporal data, they encounter limitations in modeling intensity functions, grapple with computational complexities in integral computations, and struggle to capture long-range temporal dependencies effectively. In this study, we introduce the CuFun model, representing a novel approach to TPPs that revolves around the Cumulative Distribution Function (CDF). CuFun stands out by uniquely employing a monotonic neural network for CDF representation, utilizing past events as a scaling factor. This innovation significantly bolsters the model's adaptability and precision across a wide range of data scenarios. Our approach addresses several critical issues inherent in traditional TPP modeling: it simplifies log-likelihood calculations, extends applicability beyond predefined density function forms, and adeptly captures long-range temporal patterns. Our contributions encompass the introduction of a pioneering CDF-based TPP model, the development of a methodology for incorporating past event information into future event prediction, and empirical validation of CuFun's effectiveness through extensive experimentation on synthetic and real-world datasets.

Exploring the Reasoning Abilities of Multimodal Large Language Models (MLLMs): A Comprehensive Survey on Emerging Trends in Multimodal Reasoning

Strong Artificial Intelligence (Strong AI) or Artificial General Intelligence (AGI) with abstract reasoning ability is the goal of next-generation AI. Recent advancements in Large Language Models (LLMs), along with the emerging field of Multimodal Large Language Models (MLLMs), have demonstrated impressive capabilities across a wide range of multimodal tasks and applications. Particularly, various MLLMs, each with distinct model architectures, training data, and training stages, have been evaluated across a broad range of MLLM benchmarks. These studies have, to varying degrees, revealed different aspects of the current capabilities of MLLMs. However, the reasoning abilities of MLLMs have not been systematically investigated. In this survey, we comprehensively review the existing evaluation protocols of multimodal reasoning, categorize and illustrate the frontiers of MLLMs, introduce recent trends in applications of MLLMs on reasoning-intensive tasks, and finally discuss current practices and future directions. We believe our survey establishes a solid base and sheds light on this important topic, multimodal reasoning.

COCO is "ALL'' You Need for Visual Instruction Fine-tuning

Multi-modal Large Language Models (MLLMs) are increasingly prominent in the field of artificial intelligence. Visual instruction fine-tuning (IFT) is a vital process for aligning MLLMs' output with user's intentions. High-quality and diversified instruction following data is the key to this fine-tuning process. Recent studies propose to construct visual IFT datasets through a multifaceted approach: transforming existing datasets with rule-based templates, employing GPT-4 for rewriting annotations, and utilizing GPT-4V for visual dataset pseudo-labeling. LLaVA-1.5 adopted similar approach and construct LLaVA-mix-665k, which is one of the simplest, most widely used, yet most effective IFT datasets today. Notably, when properly fine-tuned with this dataset, MLLMs can achieve state-of-the-art performance on several benchmarks. However, we noticed that models trained with this dataset often struggle to follow user instructions properly in multi-round dialog. In addition, tradition caption and VQA evaluation benchmarks, with their closed-form evaluation structure, are not fully equipped to assess the capabilities of modern open-ended generative MLLMs. This problem is not unique to the LLaVA-mix-665k dataset, but may be a potential issue in all IFT datasets constructed from image captioning or VQA sources, though the extent of this issue may vary. We argue that datasets with diverse and high-quality detailed instruction following annotations are essential and adequate for MLLMs IFT. In this work, we establish a new IFT dataset, with images sourced from the COCO dataset along with more diverse instructions. Our experiments show that when fine-tuned with out proposed dataset, MLLMs achieve better performance on open-ended evaluation benchmarks in both single-round and multi-round dialog setting.

InfiMM-Eval: Complex Open-Ended Reasoning Evaluation For Multi-Modal Large Language Models

Multi-modal Large Language Models (MLLMs) are increasingly prominent in the field of artificial intelligence. These models not only excel in traditional vision-language tasks but also demonstrate impressive performance in contemporary multi-modal benchmarks. Although many of these benchmarks attempt to holistically evaluate MLLMs, they typically concentrate on basic reasoning tasks, often yielding only simple yes/no or multi-choice responses. These methods naturally lead to confusion and difficulties in conclusively determining the reasoning capabilities of MLLMs. To mitigate this issue, we manually curate a benchmark dataset specifically designed for MLLMs, with a focus on complex reasoning tasks. Our benchmark comprises three key reasoning categories: deductive, abductive, and analogical reasoning. The queries in our dataset are intentionally constructed to engage the reasoning capabilities of MLLMs in the process of generating answers. For a fair comparison across various MLLMs, we incorporate intermediate reasoning steps into our evaluation criteria. In instances where an MLLM is unable to produce a definitive answer, its reasoning ability is evaluated by requesting intermediate reasoning steps. If these steps align with our manual annotations, appropriate scores are assigned. This evaluation scheme resembles methods commonly used in human assessments, such as exams or assignments, and represents what we consider a more effective assessment technique compared with existing benchmarks. We evaluate a selection of representative MLLMs using this rigorously developed open-ended multi-step elaborate reasoning benchmark, designed to challenge and accurately measure their reasoning capabilities. The code and data will be released at https://infimm.github.io/InfiMM-Eval/

OpenStereo: A Comprehensive Benchmark for Stereo Matching and Strong Baseline

Stereo matching, a pivotal technique in computer vision, plays a crucial role in robotics, autonomous navigation, and augmented reality. Despite the development of numerous impressive methods in recent years, replicating their results and determining the most suitable architecture for practical application remains challenging. Addressing this gap, our paper introduces a comprehensive benchmark focusing on practical applicability rather than solely on performance enhancement. Specifically, we develop a flexible and efficient stereo matching codebase, called OpenStereo. OpenStereo includes training and inference codes of more than 12 network models, making it, to our knowledge, the most complete stereo matching toolbox available. Based on OpenStereo, we conducted experiments on the SceneFlow dataset and have achieved or surpassed the performance metrics reported in the original paper. Additionally, we conduct an in-depth revisitation of recent developments in stereo matching through ablative experiments. These investigations inspired the creation of StereoBase, a simple yet strong baseline model. Our extensive comparative analyses of StereoBase against numerous contemporary stereo matching methods on the SceneFlow dataset demonstrate its remarkably strong performance. The source code is available at https://github.com/XiandaGuo/OpenStereo.

Rethinking Sensors Modeling: Hierarchical Information Enhanced Traffic Forecasting

With the acceleration of urbanization, traffic forecasting has become an essential role in smart city construction. In the context of spatio-temporal prediction, the key lies in how to model the dependencies of sensors. However, existing works basically only consider the micro relationships between sensors, where the sensors are treated equally, and their macroscopic dependencies are neglected. In this paper, we argue to rethink the sensor's dependency modeling from two hierarchies: regional and global perspectives. Particularly, we merge original sensors with high intra-region correlation as a region node to preserve the inter-region dependency. Then, we generate representative and common spatio-temporal patterns as global nodes to reflect a global dependency between sensors and provide auxiliary information for spatio-temporal dependency learning. In pursuit of the generality and reality of node representations, we incorporate a Meta GCN to calibrate the regional and global nodes in the physical data space. Furthermore, we devise the cross-hierarchy graph convolution to propagate information from different hierarchies. In a nutshell, we propose a Hierarchical Information Enhanced Spatio-Temporal prediction method, HIEST, to create and utilize the regional dependency and common spatio-temporal patterns. Extensive experiments have verified the leading performance of our HIEST against state-of-the-art baselines. We publicize the code to ease reproducibility.