Generalized Group Data Attribution

Data Attribution (DA) methods quantify the influence of individual training data points on model outputs and have broad applications such as explainability, data selection, and noisy label identification. However, existing DA methods are often computationally intensive, limiting their applicability to large-scale machine learning models. To address this challenge, we introduce the Generalized Group Data Attribution (GGDA) framework, which computationally simplifies DA by attributing to groups of training points instead of individual ones. GGDA is a general framework that subsumes existing attribution methods and can be applied to new DA techniques as they emerge. It allows users to optimize the trade-off between efficiency and fidelity based on their needs. Our empirical results demonstrate that GGDA applied to popular DA methods such as Influence Functions, TracIn, and TRAK results in upto 10x-50x speedups over standard DA methods while gracefully trading off attribution fidelity. For downstream applications such as dataset pruning and noisy label identification, we demonstrate that GGDA significantly improves computational efficiency and maintains effectiveness, enabling practical applications in large-scale machine learning scenarios that were previously infeasible.

Hierarchical Compression of Text-Rich Graphs via Large Language Models

Text-rich graphs, prevalent in data mining contexts like e-commerce and academic graphs, consist of nodes with textual features linked by various relations. Traditional graph machine learning models, such as Graph Neural Networks (GNNs), excel in encoding the graph structural information, but have limited capability in handling rich text on graph nodes. Large Language Models (LLMs), noted for their superior text understanding abilities, offer a solution for processing the text in graphs but face integration challenges due to their limitation for encoding graph structures and their computational complexities when dealing with extensive text in large neighborhoods of interconnected nodes. This paper introduces ``Hierarchical Compression'' (HiCom), a novel method to align the capabilities of LLMs with the structure of text-rich graphs. HiCom processes text in a node's neighborhood in a structured manner by organizing the extensive textual information into a more manageable hierarchy and compressing node text step by step. Therefore, HiCom not only preserves the contextual richness of the text but also addresses the computational challenges of LLMs, which presents an advancement in integrating the text processing power of LLMs with the structural complexities of text-rich graphs. Empirical results show that HiCom can outperform both GNNs and LLM backbones for node classification on e-commerce and citation graphs. HiCom is especially effective for nodes from a dense region in a graph, where it achieves a 3.48% average performance improvement on five datasets while being more efficient than LLM backbones.

Automated Molecular Concept Generation and Labeling with Large Language Models

Artificial intelligence (AI) is significantly transforming scientific research. Explainable AI methods, such as concept-based models (CMs), are promising for driving new scientific discoveries because they make predictions based on meaningful concepts and offer insights into the prediction process. In molecular science, however, explainable CMs are not as common compared to black-box models like Graph Neural Networks (GNNs), primarily due to their requirement for predefined concepts and manual label for each instance, which demand domain knowledge and can be labor-intensive. This paper introduces a novel framework for Automated Molecular Concept (AutoMolCo) generation and labeling. AutoMolCo leverages the knowledge in Large Language Models (LLMs) to automatically generate predictive molecular concepts and label them for each molecule. Such procedures are repeated through iterative interactions with LLMs to refine concepts, enabling simple linear models on the refined concepts to outperform GNNs and LLM in-context learning on several benchmarks. The whole AutoMolCo framework is automated without any human knowledge inputs in either concept generation, labeling, or refinement, thereby surpassing the limitations of extant CMs while maintaining their explainability and allowing easy intervention. Through systematic experiments on MoleculeNet and High-Throughput Experimentation (HTE) datasets, we demonstrate that the AutoMolCo-induced explainable CMs are beneficial and promising for molecular science research.

Self-Control of LLM Behaviors by Compressing Suffix Gradient into Prefix Controller

We propose Self-Control, a novel method utilizing suffix gradients to control the behavior of large language models (LLMs) without explicit human annotations. Given a guideline expressed in suffix string and the model's self-assessment of adherence, Self-Control computes the gradient of this self-judgment concerning the model's hidden states, directly influencing the auto-regressive generation process towards desired behaviors. To enhance efficiency, we introduce Self-Control_{prefix}, a compact module that encapsulates the learned representations from suffix gradients into a Prefix Controller, facilitating inference-time control for various LLM behaviors. Our experiments demonstrate Self-Control's efficacy across multiple domains, including emotional modulation, ensuring harmlessness, and enhancing complex reasoning. Especially, Self-Control_{prefix} enables a plug-and-play control and jointly controls multiple attributes, improving model outputs without altering model parameters or increasing inference-time costs.

Efficient Ensembles Improve Training Data Attribution

Training data attribution (TDA) methods aim to quantify the influence of individual training data points on the model predictions, with broad applications in data-centric AI, such as mislabel detection, data selection, and copyright compensation. However, existing methods in this field, which can be categorized as retraining-based and gradient-based, have struggled with the trade-off between computational efficiency and attribution efficacy. Retraining-based methods can accurately attribute complex non-convex models but are computationally prohibitive, while gradient-based methods are efficient but often fail for non-convex models. Recent research has shown that augmenting gradient-based methods with ensembles of multiple independently trained models can achieve significantly better attribution efficacy. However, this approach remains impractical for very large-scale applications. In this work, we discover that expensive, fully independent training is unnecessary for ensembling the gradient-based methods, and we propose two efficient ensemble strategies, DROPOUT ENSEMBLE and LORA ENSEMBLE, alternative to naive independent ensemble. These strategies significantly reduce training time (up to 80%), serving time (up to 60%), and space cost (up to 80%) while maintaining similar attribution efficacy to the naive independent ensemble. Our extensive experimental results demonstrate that the proposed strategies are effective across multiple TDA methods on diverse datasets and models, including generative settings, significantly advancing the Pareto frontier of TDA methods with better computational efficiency and attribution efficacy.

Parameter-Efficient Tuning Large Language Models for Graph Representation Learning

Text-rich graphs, which exhibit rich textual information on nodes and edges, are prevalent across a wide range of real-world business applications. Large Language Models (LLMs) have demonstrated remarkable abilities in understanding text, which also introduced the potential for more expressive modeling in text-rich graphs. Despite these capabilities, efficiently applying LLMs to representation learning on graphs presents significant challenges. Recently, parameter-efficient fine-tuning methods for LLMs have enabled efficient new task generalization with minimal time and memory consumption. Inspired by this, we introduce Graph-aware Parameter-Efficient Fine-Tuning - GPEFT, a novel approach for efficient graph representation learning with LLMs on text-rich graphs. Specifically, we utilize a graph neural network (GNN) to encode structural information from neighboring nodes into a graph prompt. This prompt is then inserted at the beginning of the text sequence. To improve the quality of graph prompts, we pre-trained the GNN to assist the frozen LLM in predicting the next token in the node text. Compared with existing joint GNN and LMs, our method directly generate the node embeddings from large language models with an affordable fine-tuning cost. We validate our approach through comprehensive experiments conducted on 8 different text-rich graphs, observing an average improvement of 2% in hit@1 and Mean Reciprocal Rank (MRR) in link prediction evaluations. Our results demonstrate the efficacy and efficiency of our model, showing that it can be smoothly integrated with various large language models, including OPT, LLaMA and Falcon.

SciBench: Evaluating College-Level Scientific Problem-Solving Abilities of Large Language Models

Recent advances in large language models (LLMs) have demonstrated notable progress on many mathematical benchmarks. However, most of these benchmarks only feature problems grounded in junior and senior high school subjects, contain only multiple-choice questions, and are confined to a limited scope of elementary arithmetic operations. To address these issues, this paper introduces an expansive benchmark suite SciBench that aims to systematically examine the reasoning capabilities required for complex scientific problem solving. SciBench contains two carefully curated datasets: an open set featuring a range of collegiate-level scientific problems drawn from mathematics, chemistry, and physics textbooks, and a closed set comprising problems from undergraduate-level exams in computer science and mathematics. Based on the two datasets, we conduct an in-depth benchmark study of two representative LLMs with various prompting strategies. The results reveal that current LLMs fall short of delivering satisfactory performance, with an overall score of merely 35.80%. Furthermore, through a detailed user study, we categorize the errors made by LLMs into ten problem-solving abilities. Our analysis indicates that no single prompting strategy significantly outperforms others and some strategies that demonstrate improvements in certain problem-solving skills result in declines in other skills. We envision that SciBench will catalyze further developments in the reasoning abilities of LLMs, thereby ultimately contributing to scientific research and discovery.

A Survey on Graph Neural Network Acceleration: Algorithms, Systems, and Customized Hardware

Graph neural networks (GNNs) are emerging for machine learning research on graph-structured data. GNNs achieve state-of-the-art performance on many tasks, but they face scalability challenges when it comes to real-world applications that have numerous data and strict latency requirements. Many studies have been conducted on how to accelerate GNNs in an effort to address these challenges. These acceleration techniques touch on various aspects of the GNN pipeline, from smart training and inference algorithms to efficient systems and customized hardware. As the amount of research on GNN acceleration has grown rapidly, there lacks a systematic treatment to provide a unified view and address the complexity of relevant works. In this survey, we provide a taxonomy of GNN acceleration, review the existing approaches, and suggest future research directions. Our taxonomic treatment of GNN acceleration connects the existing works and sets the stage for further development in this area.

PaGE-Link: Path-based Graph Neural Network Explanation for Heterogeneous Link Prediction

Transparency and accountability have become major concerns for black-box machine learning (ML) models. Proper explanations for the model behavior increase model transparency and help researchers develop more accountable models. Graph neural networks (GNN) have recently shown superior performance in many graph ML problems than traditional methods, and explaining them has attracted increased interest. However, GNN explanation for link prediction (LP) is lacking in the literature. LP is an essential GNN task and corresponds to web applications like recommendation and sponsored search on web. Given existing GNN explanation methods only address node/graph-level tasks, we propose Path-based GNN Explanation for heterogeneous Link prediction (PaGE-Link) that generates explanations with connection interpretability, enjoys model scalability, and handles graph heterogeneity. Qualitatively, PaGE-Link can generate explanations as paths connecting a node pair, which naturally captures connections between the two nodes and easily transfer to human-interpretable explanations. Quantitatively, explanations generated by PaGE-Link improve AUC for recommendation on citation and user-item graphs by 9 - 35% and are chosen as better by 78.79% of responses in human evaluation.

Linkless Link Prediction via Relational Distillation

Graph Neural Networks (GNNs) have been widely used on graph data and have shown exceptional performance in the task of link prediction. Despite their effectiveness, GNNs often suffer from high latency due to non-trivial neighborhood data dependency in practical deployments. To address this issue, researchers have proposed methods based on knowledge distillation (KD) to transfer the knowledge from teacher GNNs to student MLPs, which are known to be efficient even with industrial scale data, and have shown promising results on node classification. Nonetheless, using KD to accelerate link prediction is still unexplored. In this work, we start with exploring two direct analogs of traditional KD for link prediction, i.e., predicted logit-based matching and node representation-based matching. Upon observing direct KD analogs do not perform well for link prediction, we propose a relational KD framework, Linkless Link Prediction (LLP). Unlike simple KD methods that match independent link logits or node representations, LLP distills relational knowledge that is centered around each (anchor) node to the student MLP. Specifically, we propose two matching strategies that complement each other: rank-based matching and distribution-based matching. Extensive experiments demonstrate that LLP boosts the link prediction performance of MLPs with significant margins, and even outperforms the teacher GNNs on 6 out of 9 benchmarks. LLP also achieves a 776.37x speedup in link prediction inference compared to GNNs on the large scale OGB-Citation2 dataset.