arXiv subjects

Rex Ying

Publications and source records attributed to Rex Ying.

At least 91 records · Page 5Linked to original sources

arXiv2024

Protein-Nucleic Acid Complex Modeling with Frame Averaging Transformer

Nucleic acid-based drugs like aptamers have recently demonstrated great therapeutic potential. However, experimental platforms for aptamer screening are costly, and the scarcity of labeled data presents a challenge for supervised methods to learn protein-aptamer binding. To this end, we develop an unsupervised learning approach based on the predicted pairwise contact map between a protein and a nucleic acid and demonstrate its effectiveness in protein-aptamer binding prediction. Our model is based on FAFormer, a novel equivariant transformer architecture that seamlessly integrates frame averaging (FA) within each transformer block. This integration allows our model to infuse geometric information into node features while preserving the spatial semantics of coordinates, leading to greater expressive power than standard FA models. Our results show that FAFormer outperforms existing equivariant models in contact map prediction across three protein complex datasets, with over 10% relative improvement. Moreover, we curate five real-world protein-aptamer interaction datasets and show that the contact map predicted by FAFormer serves as a strong binding indicator for aptamer screening.

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arXiv2024

FOLIO: Natural Language Reasoning with First-Order Logic

Large language models (LLMs) have achieved remarkable performance on a variety of natural language understanding tasks. However, existing benchmarks are inadequate in measuring the complex logical reasoning capabilities of a model. We present FOLIO, a human-annotated, logically complex and diverse dataset for reasoning in natural language (NL), equipped with first-order logic (FOL) annotations. FOLIO consists of 1,430 examples (unique conclusions), each paired with one of 487 sets of premises used to deductively reason for the validity of each conclusion. The logical correctness of the premises and conclusions is ensured by their FOL annotations, which are automatically verified by an FOL inference engine. In addition to the main NL reasoning task, NL-FOL pairs in FOLIO constitute a new NL-FOL translation dataset. Our experiments on FOLIO systematically evaluate the FOL reasoning ability of supervised fine-tuning on medium-sized language models. For both NL reasoning and NL-FOL translation, we benchmark multiple state-of-the-art language models. Our results show that a subset of FOLIO presents a challenge for one of the most capable {Large Language Model (LLM)} publicly available, GPT-4.

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arXiv2024

P-FOLIO: Evaluating and Improving Logical Reasoning with Abundant Human-Written Reasoning Chains

Existing methods on understanding the capabilities of LLMs in logical reasoning rely on binary entailment classification or synthetically derived rationales, which are not sufficient for proper investigation of model's capabilities. We present P-FOLIO, a human-annotated dataset consisting of diverse and complex reasoning chains for a set of realistic logical reasoning stories also written by humans. P-FOLIO is collected with an annotation protocol that facilitates humans to annotate well-structured natural language proofs for first-order logic reasoning problems in a step-by-step manner. The number of reasoning steps in P-FOLIO span from 0 to 20. We further use P-FOLIO to evaluate and improve large-language-model (LLM) reasoning capabilities. We evaluate LLM reasoning capabilities at a fine granularity via single-step inference rule classification, with more diverse inference rules of more diverse and higher levels of complexities than previous works. Given that a single model-generated reasoning chain could take a completely different path than the human-annotated one, we sample multiple reasoning chains from a model and use pass@k metrics for evaluating the quality of model-generated reasoning chains. We show that human-written reasoning chains significantly boost the logical reasoning capabilities of LLMs via many-shot prompting and fine-tuning. Furthermore, fine-tuning Llama3-7B on P-FOLIO improves the model performance by 10% or more on three other out-of-domain logical reasoning datasets. We also conduct detailed analysis to show where most powerful LLMs fall short in reasoning. We will release the dataset and code publicly.

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arXiv2024

TrustLLM: Trustworthiness in Large Language Models

Large language models (LLMs), exemplified by ChatGPT, have gained considerable attention for their excellent natural language processing capabilities. Nonetheless, these LLMs present many challenges, particularly in the realm of trustworthiness. Therefore, ensuring the trustworthiness of LLMs emerges as an important topic. This paper introduces TrustLLM, a comprehensive study of trustworthiness in LLMs, including principles for different dimensions of trustworthiness, established benchmark, evaluation, and analysis of trustworthiness for mainstream LLMs, and discussion of open challenges and future directions. Specifically, we first propose a set of principles for trustworthy LLMs that span eight different dimensions. Based on these principles, we further establish a benchmark across six dimensions including truthfulness, safety, fairness, robustness, privacy, and machine ethics. We then present a study evaluating 16 mainstream LLMs in TrustLLM, consisting of over 30 datasets. Our findings firstly show that in general trustworthiness and utility (i.e., functional effectiveness) are positively related. Secondly, our observations reveal that proprietary LLMs generally outperform most open-source counterparts in terms of trustworthiness, raising concerns about the potential risks of widely accessible open-source LLMs. However, a few open-source LLMs come very close to proprietary ones. Thirdly, it is important to note that some LLMs may be overly calibrated towards exhibiting trustworthiness, to the extent that they compromise their utility by mistakenly treating benign prompts as harmful and consequently not responding. Finally, we emphasize the importance of ensuring transparency not only in the models themselves but also in the technologies that underpin trustworthiness. Knowing the specific trustworthy technologies that have been employed is crucial for analyzing their effectiveness.

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arXiv2024

Online Detection of Anomalies in Temporal Knowledge Graphs with Interpretability

Temporal knowledge graphs (TKGs) are valuable resources for capturing evolving relationships among entities, yet they are often plagued by noise, necessitating robust anomaly detection mechanisms. Existing dynamic graph anomaly detection approaches struggle to capture the rich semantics introduced by node and edge categories within TKGs, while TKG embedding methods lack interpretability, undermining the credibility of anomaly detection. Moreover, these methods falter in adapting to pattern changes and semantic drifts resulting from knowledge updates. To tackle these challenges, we introduce AnoT, an efficient TKG summarization method tailored for interpretable online anomaly detection in TKGs. AnoT begins by summarizing a TKG into a novel rule graph, enabling flexible inference of complex patterns in TKGs. When new knowledge emerges, AnoT maps it onto a node in the rule graph and traverses the rule graph recursively to derive the anomaly score of the knowledge. The traversal yields reachable nodes that furnish interpretable evidence for the validity or the anomalous of the new knowledge. Overall, AnoT embodies a detector-updater-monitor architecture, encompassing a detector for offline TKG summarization and online scoring, an updater for real-time rule graph updates based on emerging knowledge, and a monitor for estimating the approximation error of the rule graph. Experimental results on four real-world datasets demonstrate that AnoT surpasses existing methods significantly in terms of accuracy and interoperability. All of the raw datasets and the implementation of AnoT are provided in https://github.com/zjs123/ANoT.

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arXiv2024

The Heterophilic Graph Learning Handbook: Benchmarks, Models, Theoretical Analysis, Applications and Challenges

Homophily principle, \ie{} nodes with the same labels or similar attributes are more likely to be connected, has been commonly believed to be the main reason for the superiority of Graph Neural Networks (GNNs) over traditional Neural Networks (NNs) on graph-structured data, especially on node-level tasks. However, recent work has identified a non-trivial set of datasets where GNN's performance compared to the NN's is not satisfactory. Heterophily, i.e. low homophily, has been considered the main cause of this empirical observation. People have begun to revisit and re-evaluate most existing graph models, including graph transformer and its variants, in the heterophily scenario across various kinds of graphs, e.g. heterogeneous graphs, temporal graphs and hypergraphs. Moreover, numerous graph-related applications are found to be closely related to the heterophily problem. In the past few years, considerable effort has been devoted to studying and addressing the heterophily issue. In this survey, we provide a comprehensive review of the latest progress on heterophilic graph learning, including an extensive summary of benchmark datasets and evaluation of homophily metrics on synthetic graphs, meticulous classification of the most updated supervised and unsupervised learning methods, thorough digestion of the theoretical analysis on homophily/heterophily, and broad exploration of the heterophily-related applications. Notably, through detailed experiments, we are the first to categorize benchmark heterophilic datasets into three sub-categories: malignant, benign and ambiguous heterophily. Malignant and ambiguous datasets are identified as the real challenging datasets to test the effectiveness of new models on the heterophily challenge. Finally, we propose several challenges and future directions for heterophilic graph representation learning.

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arXiv2024

FIMP: Foundation Model-Informed Message Passing for Graph Neural Networks

Foundation models have achieved remarkable success across many domains, relying on pretraining over vast amounts of data. Graph-structured data often lacks the same scale as unstructured data, making the development of graph foundation models challenging. In this work, we propose Foundation-Informed Message Passing (FIMP), a Graph Neural Network (GNN) message-passing framework that leverages pretrained non-textual foundation models in graph-based tasks. We show that the self-attention layers of foundation models can effectively be repurposed on graphs to perform cross-node attention-based message-passing. Our model is evaluated on a real-world image network dataset and two biological applications (single-cell RNA sequencing data and fMRI brain activity recordings) in both finetuned and zero-shot settings. FIMP outperforms strong baselines, demonstrating that it can effectively leverage state-of-the-art foundation models in graph tasks.

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arXiv2024

Towards Understanding Sensitive and Decisive Patterns in Explainable AI: A Case Study of Model Interpretation in Geometric Deep Learning

The interpretability of machine learning models has gained increasing attention, particularly in scientific domains where high precision and accountability are crucial. This research focuses on distinguishing between two critical data patterns -- sensitive patterns (model-related) and decisive patterns (task-related) -- which are commonly used as model interpretations but often lead to confusion. Specifically, this study compares the effectiveness of two main streams of interpretation methods: post-hoc methods and self-interpretable methods, in detecting these patterns. Recently, geometric deep learning (GDL) has shown superior predictive performance in various scientific applications, creating an urgent need for principled interpretation methods. Therefore, we conduct our study using several representative GDL applications as case studies. We evaluate thirteen interpretation methods applied to three major GDL backbone models, using four scientific datasets to assess how well these methods identify sensitive and decisive patterns. Our findings indicate that post-hoc methods tend to provide interpretations better aligned with sensitive patterns, whereas certain self-interpretable methods exhibit strong and stable performance in detecting decisive patterns. Additionally, our study offers valuable insights into improving the reliability of these interpretation methods. For example, ensembling post-hoc interpretations from multiple models trained on the same task can effectively uncover the task's decisive patterns.

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arXiv2024

Thought Propagation: An Analogical Approach to Complex Reasoning with Large Language Models

Large Language Models (LLMs) have achieved remarkable success in reasoning tasks with the development of prompting methods. However, existing prompting approaches cannot reuse insights of solving similar problems and suffer from accumulated errors in multi-step reasoning, since they prompt LLMs to reason \textit{from scratch}. To address these issues, we propose \textbf{\textit{Thought Propagation} (TP)}, which explores the analogous problems and leverages their solutions to enhance the complex reasoning ability of LLMs. These analogous problems are related to the input one, with reusable solutions and problem-solving strategies. Thus, it is promising to propagate insights of solving previous analogous problems to inspire new problem-solving. To achieve this, TP first prompts LLMs to propose and solve a set of analogous problems that are related to the input one. Then, TP reuses the results of analogous problems to directly yield a new solution or derive a knowledge-intensive plan for execution to amend the initial solution obtained from scratch. TP is compatible with existing prompting approaches, allowing plug-and-play generalization and enhancement in a wide range of tasks without much labor in task-specific prompt engineering. Experiments across three challenging tasks demonstrate TP enjoys a substantial improvement over the baselines by an average of 12\% absolute increase in finding the optimal solutions in Shortest-path Reasoning, 13\% improvement of human preference in Creative Writing, and 15\% enhancement in the task completion rate of LLM-Agent Planning.

cs.AI↗

arXiv2024

Learning High-Order Relationships of Brain Regions

Discovering reliable and informative relationships among brain regions from functional magnetic resonance imaging (fMRI) signals is essential in phenotypic predictions. Most of the current methods fail to accurately characterize those interactions because they only focus on pairwise connections and overlook the high-order relationships of brain regions. We propose that these high-order relationships should be maximally informative and minimally redundant (MIMR). However, identifying such high-order relationships is challenging and under-explored due to the exponential search space and the absence of a tractable objective. In response to this gap, we propose a novel method named HYBRID which aims to extract MIMR high-order relationships from fMRI data. HYBRID employs a CONSTRUCTOR to identify hyperedge structures, and a WEIGHTER to compute a weight for each hyperedge, which avoids searching in exponential space. HYBRID achieves the MIMR objective through an innovative information bottleneck framework named multi-head drop-bottleneck with theoretical guarantees. Our comprehensive experiments demonstrate the effectiveness of our model. Our model outperforms the state-of-the-art predictive model by an average of 11.2%, regarding the quality of hyperedges measured by CPM, a standard protocol for studying brain connections.

q-bio.NC↗

arXiv2024

Explaining Graph Neural Networks via Structure-aware Interaction Index

The Shapley value is a prominent tool for interpreting black-box machine learning models thanks to its strong theoretical foundation. However, for models with structured inputs, such as graph neural networks, existing Shapley-based explainability approaches either focus solely on node-wise importance or neglect the graph structure when perturbing the input instance. This paper introduces the Myerson-Taylor interaction index that internalizes the graph structure into attributing the node values and the interaction values among nodes. Unlike the Shapley-based methods, the Myerson-Taylor index decomposes coalitions into components satisfying a pre-chosen connectivity criterion. We prove that the Myerson-Taylor index is the unique one that satisfies a system of five natural axioms accounting for graph structure and high-order interaction among nodes. Leveraging these properties, we propose Myerson-Taylor Structure-Aware Graph Explainer (MAGE), a novel explainer that uses the second-order Myerson-Taylor index to identify the most important motifs influencing the model prediction, both positively and negatively. Extensive experiments on various graph datasets and models demonstrate that our method consistently provides superior subgraph explanations compared to state-of-the-art methods.

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arXiv2024

GraphFramEx: Towards Systematic Evaluation of Explainability Methods for Graph Neural Networks

As one of the most popular machine learning models today, graph neural networks (GNNs) have attracted intense interest recently, and so does their explainability. Users are increasingly interested in a better understanding of GNN models and their outcomes. Unfortunately, today's evaluation frameworks for GNN explainability often rely on few inadequate synthetic datasets, leading to conclusions of limited scope due to a lack of complexity in the problem instances. As GNN models are deployed to more mission-critical applications, we are in dire need for a common evaluation protocol of explainability methods of GNNs. In this paper, we propose, to our best knowledge, the first systematic evaluation framework for GNN explainability, considering explainability on three different "user needs". We propose a unique metric that combines the fidelity measures and classifies explanations based on their quality of being sufficient or necessary. We scope ourselves to node classification tasks and compare the most representative techniques in the field of input-level explainability for GNNs. For the inadequate but widely used synthetic benchmarks, surprisingly shallow techniques such as personalized PageRank have the best performance for a minimum computation time. But when the graph structure is more complex and nodes have meaningful features, gradient-based methods are the best according to our evaluation criteria. However, none dominates the others on all evaluation dimensions and there is always a trade-off. We further apply our evaluation protocol in a case study for frauds explanation on eBay transaction graphs to reflect the production environment.

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arXiv2024

Efficient High-Resolution Time Series Classification via Attention Kronecker Decomposition

The high-resolution time series classification problem is essential due to the increasing availability of detailed temporal data in various domains. To tackle this challenge effectively, it is imperative that the state-of-the-art attention model is scalable to accommodate the growing sequence lengths typically encountered in high-resolution time series data, while also demonstrating robustness in handling the inherent noise prevalent in such datasets. To address this, we propose to hierarchically encode the long time series into multiple levels based on the interaction ranges. By capturing relationships at different levels, we can build more robust, expressive, and efficient models that are capable of capturing both short-term fluctuations and long-term trends in the data. We then propose a new time series transformer backbone (KronTime) by introducing Kronecker-decomposed attention to process such multi-level time series, which sequentially calculates attention from the lower level to the upper level. Experiments on four long time series datasets demonstrate superior classification results with improved efficiency compared to baseline methods.

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arXiv2024

Representation Learning for Frequent Subgraph Mining

Identifying frequent subgraphs, also called network motifs, is crucial in analyzing and predicting properties of real-world networks. However, finding large commonly-occurring motifs remains a challenging problem not only due to its NP-hard subroutine of subgraph counting, but also the exponential growth of the number of possible subgraphs patterns. Here we present Subgraph Pattern Miner (SPMiner), a novel neural approach for approximately finding frequent subgraphs in a large target graph. SPMiner combines graph neural networks, order embedding space, and an efficient search strategy to identify network subgraph patterns that appear most frequently in the target graph. SPMiner first decomposes the target graph into many overlapping subgraphs and then encodes each subgraph into an order embedding space. SPMiner then uses a monotonic walk in the order embedding space to identify frequent motifs. Compared to existing approaches and possible neural alternatives, SPMiner is more accurate, faster, and more scalable. For 5- and 6-node motifs, we show that SPMiner can almost perfectly identify the most frequent motifs while being 100x faster than exact enumeration methods. In addition, SPMiner can also reliably identify frequent 10-node motifs, which is well beyond the size limit of exact enumeration approaches. And last, we show that SPMiner can find large up to 20 node motifs with 10-100x higher frequency than those found by current approximate methods.

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arXiv2024

MUDiff: Unified Diffusion for Complete Molecule Generation

Molecule generation is a very important practical problem, with uses in drug discovery and material design, and AI methods promise to provide useful solutions. However, existing methods for molecule generation focus either on 2D graph structure or on 3D geometric structure, which is not sufficient to represent a complete molecule as 2D graph captures mainly topology while 3D geometry captures mainly spatial atom arrangements. Combining these representations is essential to better represent a molecule. In this paper, we present a new model for generating a comprehensive representation of molecules, including atom features, 2D discrete molecule structures, and 3D continuous molecule coordinates, by combining discrete and continuous diffusion processes. The use of diffusion processes allows for capturing the probabilistic nature of molecular processes and exploring the effect of different factors on molecular structures. Additionally, we propose a novel graph transformer architecture to denoise the diffusion process. The transformer adheres to 3D roto-translation equivariance constraints, allowing it to learn invariant atom and edge representations while preserving the equivariance of atom coordinates. This transformer can be used to learn molecular representations robust to geometric transformations. We evaluate the performance of our model through experiments and comparisons with existing methods, showing its ability to generate more stable and valid molecules. Our model is a promising approach for designing stable and diverse molecules and can be applied to a wide range of tasks in molecular modeling.

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arXiv2023

DeSCo: Towards Generalizable and Scalable Deep Subgraph Counting

We introduce DeSCo, a scalable neural deep subgraph counting pipeline, designed to accurately predict both the count and occurrence position of queries on target graphs post single training. Firstly, DeSCo uses a novel canonical partition and divides the large target graph into small neighborhood graphs, greatly reducing the count variation while guaranteeing no missing or double-counting. Secondly, neighborhood counting uses an expressive subgraph-based heterogeneous graph neural network to accurately count in each neighborhood. Finally, gossip propagation propagates neighborhood counts with learnable gates to harness the inductive biases of motif counts. DeSCo is evaluated on eight real-world datasets from various domains. It outperforms state-of-the-art neural methods with 137x improvement in the mean squared error of count prediction, while maintaining the polynomial runtime complexity. Our open source project is at https://github.com/fuvty/DeSCo.

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arXiv2023

Relational Deep Learning: Graph Representation Learning on Relational Databases

Much of the world's most valued data is stored in relational databases and data warehouses, where the data is organized into many tables connected by primary-foreign key relations. However, building machine learning models using this data is both challenging and time consuming. The core problem is that no machine learning method is capable of learning on multiple tables interconnected by primary-foreign key relations. Current methods can only learn from a single table, so the data must first be manually joined and aggregated into a single training table, the process known as feature engineering. Feature engineering is slow, error prone and leads to suboptimal models. Here we introduce an end-to-end deep representation learning approach to directly learn on data laid out across multiple tables. We name our approach Relational Deep Learning (RDL). The core idea is to view relational databases as a temporal, heterogeneous graph, with a node for each row in each table, and edges specified by primary-foreign key links. Message Passing Graph Neural Networks can then automatically learn across the graph to extract representations that leverage all input data, without any manual feature engineering. Relational Deep Learning leads to more accurate models that can be built much faster. To facilitate research in this area, we develop RelBench, a set of benchmark datasets and an implementation of Relational Deep Learning. The data covers a wide spectrum, from discussions on Stack Exchange to book reviews on the Amazon Product Catalog. Overall, we define a new research area that generalizes graph machine learning and broadens its applicability to a wide set of AI use cases.

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arXiv2023

Generative Explanations for Graph Neural Network: Methods and Evaluations

Graph Neural Networks (GNNs) achieve state-of-the-art performance in various graph-related tasks. However, the black-box nature often limits their interpretability and trustworthiness. Numerous explainability methods have been proposed to uncover the decision-making logic of GNNs, by generating underlying explanatory substructures. In this paper, we conduct a comprehensive review of the existing explanation methods for GNNs from the perspective of graph generation. Specifically, we propose a unified optimization objective for generative explanation methods, comprising two sub-objectives: Attribution and Information constraints. We further demonstrate their specific manifestations in various generative model architectures and different explanation scenarios. With the unified objective of the explanation problem, we reveal the shared characteristics and distinctions among current methods, laying the foundation for future methodological advancements. Empirical results demonstrate the advantages and limitations of different explainability approaches in terms of explanation performance, efficiency, and generalizability.

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