HetGPT: Harnessing the Power of Prompt Tuning in Pre-Trained Heterogeneous Graph Neural Networks

Graphs have emerged as a natural choice to represent and analyze the intricate patterns and rich information of the Web, enabling applications such as online page classification and social recommendation. The prevailing "pre-train, fine-tune" paradigm has been widely adopted in graph machine learning tasks, particularly in scenarios with limited labeled nodes. However, this approach often exhibits a misalignment between the training objectives of pretext tasks and those of downstream tasks. This gap can result in the "negative transfer" problem, wherein the knowledge gained from pre-training adversely affects performance in the downstream tasks. The surge in prompt-based learning within Natural Language Processing (NLP) suggests the potential of adapting a "pre-train, prompt" paradigm to graphs as an alternative. However, existing graph prompting techniques are tailored to homogeneous graphs, neglecting the inherent heterogeneity of Web graphs. To bridge this gap, we propose HetGPT, a general post-training prompting framework to improve the predictive performance of pre-trained heterogeneous graph neural networks (HGNNs). The key is the design of a novel prompting function that integrates a virtual class prompt and a heterogeneous feature prompt, with the aim to reformulate downstream tasks to mirror pretext tasks. Moreover, HetGPT introduces a multi-view neighborhood aggregation mechanism, capturing the complex neighborhood structure in heterogeneous graphs. Extensive experiments on three benchmark datasets demonstrate HetGPT's capability to enhance the performance of state-of-the-art HGNNs on semi-supervised node classification.

Modeling non-uniform uncertainty in Reaction Prediction via Boosting and Dropout

Reaction prediction has been recognized as a critical task in synthetic chemistry, where the goal is to predict the outcome of a reaction based on the given reactants. With the widespread adoption of generative models, the Variational Autoencoder(VAE) framework has typically been employed to tackle challenges in reaction prediction, where the reactants are encoded as a condition for the decoder, which then generates the product. Despite effectiveness, these conditional VAE (CVAE) models still fail to adequately account for the inherent uncertainty in reaction prediction, which primarily stems from the stochastic reaction process. The principal limitations are twofold. Firstly, in these CVAE models, the prior is independent of the reactants, leading to a default wide and assumed uniform distribution variance of the generated product. Secondly, reactants with analogous molecular representations are presumed to undergo similar electronic transition processes, thereby producing similar products. This hinders the ability to model diverse reaction mechanisms effectively. Since the variance in outcomes is inherently non-uniform, we are thus motivated to develop a framework that generates reaction products with non-uniform uncertainty. Firstly, we eliminate the latent variable in previous CVAE models to mitigate uncontrol-label noise. Instead, we introduce randomness into product generation via boosting to ensemble diverse models and cover the range of potential outcomes, and through dropout to secure models with minor variations. Additionally, we design a ranking method to union the predictions from boosting and dropout, prioritizing the most plausible products. Experimental results on the largest reaction prediction benchmark USPTO-MIT show the superior performance of our proposed method in modeling the non-uniform uncertainty compared to baselines.

Graph Neural Prompting with Large Language Models

Large Language Models (LLMs) have shown remarkable generalization capability with exceptional performance in various language modeling tasks. However, they still exhibit inherent limitations in precisely capturing and returning grounded knowledge. While existing work has explored utilizing knowledge graphs to enhance language modeling via joint training and customized model architectures, applying this to LLMs is problematic owing to their large number of parameters and high computational cost. In addition, how to leverage the pre-trained LLMs and avoid training a customized model from scratch remains an open question. In this work, we propose Graph Neural Prompting (GNP), a novel plug-and-play method to assist pre-trained LLMs in learning beneficial knowledge from KGs. GNP encompasses various designs, including a standard graph neural network encoder, a cross-modality pooling module, a domain projector, and a self-supervised link prediction objective. Extensive experiments on multiple datasets demonstrate the superiority of GNP on both commonsense and biomedical reasoning tasks across different LLM sizes and settings.

Pure Message Passing Can Estimate Common Neighbor for Link Prediction

Message Passing Neural Networks (MPNNs) have emerged as the {\em de facto} standard in graph representation learning. However, when it comes to link prediction, they often struggle, surpassed by simple heuristics such as Common Neighbor (CN). This discrepancy stems from a fundamental limitation: while MPNNs excel in node-level representation, they stumble with encoding the joint structural features essential to link prediction, like CN. To bridge this gap, we posit that, by harnessing the orthogonality of input vectors, pure message-passing can indeed capture joint structural features. Specifically, we study the proficiency of MPNNs in approximating CN heuristics. Based on our findings, we introduce the Message Passing Link Predictor (MPLP), a novel link prediction model. MPLP taps into quasi-orthogonal vectors to estimate link-level structural features, all while preserving the node-level complexities. Moreover, our approach demonstrates that leveraging message-passing to capture structural features could offset MPNNs' expressiveness limitations at the expense of estimation variance. We conduct experiments on benchmark datasets from various domains, where our method consistently outperforms the baseline methods.

Information Fusion via Symbolic Regression: A Tutorial in the Context of Human Health

This tutorial paper provides a general overview of symbolic regression (SR) with specific focus on standards of interpretability. We posit that interpretable modeling, although its definition is still disputed in the literature, is a practical way to support the evaluation of successful information fusion. In order to convey the benefits of SR as a modeling technique, we demonstrate an application within the field of health and nutrition using publicly available National Health and Nutrition Examination Survey (NHANES) data from the Centers for Disease Control and Prevention (CDC), fusing together anthropometric markers into a simple mathematical expression to estimate body fat percentage. We discuss the advantages and challenges associated with SR modeling and provide qualitative and quantitative analyses of the learned models.

What indeed can GPT models do in chemistry? A comprehensive benchmark on eight tasks

Large Language Models (LLMs) with strong abilities in natural language processing tasks have emerged and have been rapidly applied in various kinds of areas such as science, finance and software engineering. However, the capability of LLMs to advance the field of chemistry remains unclear. In this paper,we establish a comprehensive benchmark containing 8 practical chemistry tasks, including 1) name prediction, 2) property prediction, 3) yield prediction, 4) reaction prediction, 5) retrosynthesis (prediction of reactants from products), 6)text-based molecule design, 7) molecule captioning, and 8) reagent selection. Our analysis draws on widely recognized datasets including BBBP, Tox21, PubChem, USPTO, and ChEBI, facilitating a broad exploration of the capacities of LLMs within the context of practical chemistry. Three GPT models (GPT-4, GPT-3.5,and Davinci-003) are evaluated for each chemistry task in zero-shot and few-shot in-context learning settings with carefully selected demonstration examples and specially crafted prompts. The key results of our investigation are 1) GPT-4 outperforms the other two models among the three evaluated; 2) GPT models exhibit less competitive performance in tasks demanding precise understanding of molecular SMILES representation, such as reaction prediction and retrosynthesis;3) GPT models demonstrate strong capabilities in text-related explanation tasks such as molecule captioning; and 4) GPT models exhibit comparable or better performance to classical machine learning models when applied to chemical problems that can be transformed into classification or ranking tasks, such as property prediction, and yield prediction.

Towards Understanding How Data Augmentation Works with Imbalanced Data

Data augmentation forms the cornerstone of many modern machine learning training pipelines; yet, the mechanisms by which it works are not clearly understood. Much of the research on data augmentation (DA) has focused on improving existing techniques, examining its regularization effects in the context of neural network over-fitting, or investigating its impact on features. Here, we undertake a holistic examination of the effect of DA on three different classifiers, convolutional neural networks, support vector machines, and logistic regression models, which are commonly used in supervised classification of imbalanced data. We support our examination with testing on three image and five tabular datasets. Our research indicates that DA, when applied to imbalanced data, produces substantial changes in model weights, support vectors and feature selection; even though it may only yield relatively modest changes to global metrics, such as balanced accuracy or F1 measure. We hypothesize that DA works by facilitating variances in data, so that machine learning models can associate changes in the data with labels. By diversifying the range of feature amplitudes that a model must recognize to predict a label, DA improves a model's capacity to generalize when learning with imbalanced data.

Class-Imbalanced Learning on Graphs: A Survey

The rapid advancement in data-driven research has increased the demand for effective graph data analysis. However, real-world data often exhibits class imbalance, leading to poor performance of machine learning models. To overcome this challenge, class-imbalanced learning on graphs (CILG) has emerged as a promising solution that combines the strengths of graph representation learning and class-imbalanced learning. In recent years, significant progress has been made in CILG. Anticipating that such a trend will continue, this survey aims to offer a comprehensive understanding of the current state-of-the-art in CILG and provide insights for future research directions. Concerning the former, we introduce the first taxonomy of existing work and its connection to existing imbalanced learning literature. Concerning the latter, we critically analyze recent work in CILG and discuss urgent lines of inquiry within the topic. Moreover, we provide a continuously maintained reading list of papers and code at https://github.com/yihongma/CILG-Papers.

Knowledge Distillation on Graphs: A Survey

Graph Neural Networks (GNNs) have attracted tremendous attention by demonstrating their capability to handle graph data. However, they are difficult to be deployed in resource-limited devices due to model sizes and scalability constraints imposed by the multi-hop data dependency. In addition, real-world graphs usually possess complex structural information and features. Therefore, to improve the applicability of GNNs and fully encode the complicated topological information, knowledge distillation on graphs (KDG) has been introduced to build a smaller yet effective model and exploit more knowledge from data, leading to model compression and performance improvement. Recently, KDG has achieved considerable progress with many studies proposed. In this survey, we systematically review these works. Specifically, we first introduce KDG challenges and bases, then categorize and summarize existing works of KDG by answering the following three questions: 1) what to distillate, 2) who to whom, and 3) how to distillate. Finally, we share our thoughts on future research directions.

Interpretable ML for Imbalanced Data

Deep learning models are being increasingly applied to imbalanced data in high stakes fields such as medicine, autonomous driving, and intelligence analysis. Imbalanced data compounds the black-box nature of deep networks because the relationships between classes may be highly skewed and unclear. This can reduce trust by model users and hamper the progress of developers of imbalanced learning algorithms. Existing methods that investigate imbalanced data complexity are geared toward binary classification, shallow learning models and low dimensional data. In addition, current eXplainable Artificial Intelligence (XAI) techniques mainly focus on converting opaque deep learning models into simpler models (e.g., decision trees) or mapping predictions for specific instances to inputs, instead of examining global data properties and complexities. Therefore, there is a need for a framework that is tailored to modern deep networks, that incorporates large, high dimensional, multi-class datasets, and uncovers data complexities commonly found in imbalanced data (e.g., class overlap, sub-concepts, and outlier instances). We propose a set of techniques that can be used by both deep learning model users to identify, visualize and understand class prototypes, sub-concepts and outlier instances; and by imbalanced learning algorithm developers to detect features and class exemplars that are key to model performance. Our framework also identifies instances that reside on the border of class decision boundaries, which can carry highly discriminative information. Unlike many existing XAI techniques which map model decisions to gray-scale pixel locations, we use saliency through back-propagation to identify and aggregate image color bands across entire classes. Our framework is publicly available at \url{https://github.com/dd1github/XAI_for_Imbalanced_Learning}