Zhirui Yang

Chen Qian, Huayi Tang, Zhirui Yang et al.

Molecular property prediction has gained significant attention due to its transformative potential in multiple scientific disciplines. Conventionally, a molecule graph can be represented either as a graph-structured data or a SMILES text. Recently, the rapid development of Large Language Models (LLMs) has revolutionized the field of NLP. Although it is natural to utilize LLMs to assist in understanding molecules represented by SMILES, the exploration of how LLMs will impact molecular property prediction is still in its early stage. In this work, we advance towards this objective through two perspectives: zero/few-shot molecular classification, and using the new explanations generated by LLMs as representations of molecules. To be specific, we first prompt LLMs to do in-context molecular classification and evaluate their performance. After that, we employ LLMs to generate semantically enriched explanations for the original SMILES and then leverage that to fine-tune a small-scale LM model for multiple downstream tasks. The experimental results highlight the superiority of text explanations as molecular representations across multiple benchmark datasets, and confirm the immense potential of LLMs in molecular property prediction tasks. Codes are available at \url{https://github.com/ChnQ/LLM4Mol}.

Jiayi Fu, Lei Lin, Xiaoyang Gao et al.

Recent advancements in large language models (LLMs) have demonstrated remarkable abilities in handling a variety of natural language processing (NLP) downstream tasks, even on mathematical tasks requiring multi-step reasoning. In this report, we introduce the KwaiYiiMath which enhances the mathematical reasoning abilities of KwaiYiiBase1, by applying Supervised Fine-Tuning (SFT) and Reinforced Learning from Human Feedback (RLHF), including on both English and Chinese mathematical tasks. Meanwhile, we also constructed a small-scale Chinese primary school mathematics test set (named KMath), consisting of 188 examples to evaluate the correctness of the problem-solving process generated by the models. Empirical studies demonstrate that KwaiYiiMath can achieve state-of-the-art (SOTA) performance on GSM8k, CMath, and KMath compared with the similar size models, respectively.

Yulan Hu, Sheng Ouyang, Jingyu Liu et al.

Graph contrastive learning (GCL) has emerged as a representative graph self-supervised method, achieving significant success. The currently prevalent optimization objective for GCL is InfoNCE. Typically, it employs augmentation techniques to obtain two views, where a node in one view acts as the anchor, the corresponding node in the other view serves as the positive sample, and all other nodes are regarded as negative samples. The goal is to minimize the distance between the anchor node and positive samples and maximize the distance to negative samples. However, due to the lack of label information during training, InfoNCE inevitably treats samples from the same class as negative samples, leading to the issue of false negative samples. This can impair the learned node representations and subsequently hinder performance in downstream tasks. While numerous methods have been proposed to mitigate the impact of false negatives, they still face various challenges. For instance, while increasing the number of negative samples can dilute the impact of false negatives, it concurrently increases computational burden. Thus, we propose GraphRank, a simple yet efficient graph contrastive learning method that addresses the problem of false negative samples by redefining the concept of negative samples to a certain extent, thereby avoiding the issue of false negative samples. The effectiveness of GraphRank is empirically validated through experiments on the node, edge, and graph level tasks.

Yulan Hu, Sheng Ouyang, Zhirui Yang et al.

Class imbalance in graph data presents significant challenges for node classification. While existing methods, such as SMOTE-based approaches, partially mitigate this issue, they still exhibit limitations in constructing imbalanced graphs. Generative self-supervised learning (SSL) methods, exemplified by graph autoencoders (GAEs), offer a promising solution by directly generating minority nodes from the data itself, yet their potential remains underexplored. In this paper, we delve into the shortcomings of SMOTE-based approaches in the construction of imbalanced graphs. Furthermore, we introduce VIGraph, a simple yet effective generative SSL approach that relies on the Variational GAE as the fundamental model. VIGraph strictly adheres to the concept of imbalance when constructing imbalanced graphs and innovatively leverages the variational inference (VI) ability of Variational GAE to generate nodes for minority classes. VIGraph introduces comprehensive training strategies, including cross-view contrastive learning at the decoding phase to capture semantic knowledge, adjacency matrix reconstruction to preserve graph structure, and alignment strategy to ensure stable training. VIGraph can generate high-quality nodes directly usable for classification, eliminating the need to integrate the generated nodes back to the graph as well as additional retraining found in SMOTE-based methods. We conduct extensive experiments, results from which demonstrate the superiority and generality of our approach.

Yulan Hu, Zhirui Yang, Sheng Ouyang et al.

Self-Supervised Learning (SSL) has shown significant potential and has garnered increasing interest in graph learning. However, particularly for generative SSL methods, its potential in Heterogeneous Graph Learning (HGL) remains relatively underexplored. Generative SSL utilizes an encoder to map the input graph into a latent representation and a decoder to recover the input graph from the latent representation. Previous HGL SSL methods generally design complex strategies to capture graph heterogeneity, which heavily rely on contrastive view construction strategies that are often non-trivial. Yet, refining the latent representation in generative SSL can effectively improve graph learning results. In this study, we propose HGVAE, a generative SSL method specially designed for HGL. Instead of focusing on designing complex strategies to capture heterogeneity, HGVAE centers on refining the latent representation. Specifically, HGVAE innovatively develops a contrastive task based on the latent representation. To ensure the hardness of negative samples, we develop a progressive negative sample generation (PNSG) mechanism that leverages the ability of Variational Inference (VI) to generate high-quality negative samples. As a pioneer in applying generative SSL for HGL, HGVAE refines the latent representation, thereby compelling the model to learn high-quality representations. Compared with various state-of-the-art (SOTA) baselines, HGVAE achieves impressive results, thus validating its superiority.

Yulan Hu, Sheng Ouyang, Zhirui Yang et al.

Graphs are ubiquitous in real-world scenarios and encompass a diverse range of tasks, from node-, edge-, and graph-level tasks to transfer learning. However, designing specific tasks for each type of graph data is often costly and lacks generalizability. Recent endeavors under the "Pre-training + Fine-tuning" or "Pre-training + Prompt" paradigms aim to design a unified framework capable of generalizing across multiple graph tasks. Among these, graph autoencoders (GAEs), generative self-supervised models, have demonstrated their potential in effectively addressing various graph tasks. Nevertheless, these methods typically employ multi-stage training and require adaptive designs, which on one hand make it difficult to be seamlessly applied to diverse graph tasks and on the other hand overlook the negative impact caused by discrepancies in task objectives between the different stages. To address these challenges, we propose GA^2E, a unified adversarially masked autoencoder capable of addressing the above challenges seamlessly. Specifically, GA^2E proposes to use the subgraph as the meta-structure, which remains consistent across all graph tasks (ranging from node-, edge-, and graph-level to transfer learning) and all stages (both during training and inference). Further, GA^2E operates in a \textbf{"Generate then Discriminate"} manner. It leverages the masked GAE to reconstruct the input subgraph whilst treating it as a generator to compel the reconstructed graphs resemble the input subgraph. Furthermore, GA^2E introduces an auxiliary discriminator to discern the authenticity between the reconstructed (generated) subgraph and the input subgraph, thus ensuring the robustness of the graph representation through adversarial training mechanisms. We validate GA^2E's capabilities through extensive experiments on 21 datasets across four types of graph tasks.

Kejia Fan, Jianheng Tang, Zhirui Yang et al.

Personalized Federated Learning (PFL) has presented a significant challenge to deliver personalized models to individual clients through collaborative training. Existing PFL methods are often vulnerable to non-IID data, which severely hinders collective generalization and then compromises the subsequent personalization efforts. In this paper, to address this non-IID issue in PFL, we propose an Analytic Personalized Federated Learning (APFL) approach via dual-stream least squares. In our APFL, we use a foundation model as a frozen backbone for feature extraction. Subsequent to the feature extractor, we develop dual-stream analytic models to achieve both collective generalization and individual personalization. Specifically, our APFL incorporates a shared primary stream for global generalization across all clients, and a dedicated refinement stream for local personalization of each individual client. The analytical solutions of our APFL enable its ideal property of heterogeneity invariance, theoretically meaning that each personalized model remains identical regardless of how heterogeneous the data are distributed across all other clients. Empirical results across various datasets also validate the superiority of our APFL over state-of-the-art baselines, with advantages of at least 1.10%-15.45% in accuracy.

Jianheng Tang, Zhirui Yang, Jingchao Wang et al.

Lately, Personalized Federated Learning (PFL) has emerged as a prevalent paradigm to deliver personalized models by collaboratively training while simultaneously adapting to each client's local applications. Existing PFL methods typically face a significant challenge due to the ubiquitous data heterogeneity (i.e., non-IID data) across clients, which severely hinders convergence and degrades performance. We identify that the root issue lies in the long-standing reliance on gradient-based updates, which are inherently sensitive to non-IID data. To fundamentally address this issue and bridge the research gap, in this paper, we propose a Heterogeneity-invariant Personalized Federated learning scheme, named FedHiP, through analytical (i.e., closed-form) solutions to avoid gradient-based updates. Specifically, we exploit the trend of self-supervised pre-training, leveraging a foundation model as a frozen backbone for gradient-free feature extraction. Following the feature extractor, we further develop an analytic classifier for gradient-free training. To support both collective generalization and individual personalization, our FedHiP scheme incorporates three phases: analytic local training, analytic global aggregation, and analytic local personalization. The closed-form solutions of our FedHiP scheme enable its ideal property of heterogeneity invariance, meaning that each personalized model remains identical regardless of how non-IID the data are distributed across all other clients. Extensive experiments on benchmark datasets validate the superiority of our FedHiP scheme, outperforming the state-of-the-art baselines by at least 5.79%-20.97% in accuracy.