arXiv subjects

Xuecang Zhang

Publications and source records attributed to Xuecang Zhang.

12 recordsLinked to original sources

arXiv2026

Towards the Distributed Large-scale k-NN Graph Construction by Graph Merge

In order to support the real-time interaction with LLMs and the instant search or the instant recommendation on social media, it becomes an imminent problem to build a k-NN graph or an indexing graph for the massive number of vectorized multimedia data. In such scenarios, the scale of the data or the scale of the graph may exceed the processing capacity of a single machine. This paper aims to address the graph construction problem of such scale via efficient graph merge. For the graph construction on a single node, two generic and highly parallelizable algorithms, namely Two-way Merge and Multi-way Merge are proposed to merge subgraphs into one. For the graph construction across multiple nodes, a multi-node procedure based on Two-way Merge is presented. The procedure makes it feasible to construct a large-scale k-NN graph/indexing graph on either a single node or multiple nodes when the data size exceeds the memory capacity of one node. Extensive experiments are conducted on both large-scale k-NN graph and indexing graph construction. For the k-NN graph construction, the large-scale and high-quality k-NN graphs are constructed by graph merge in parallel. Typically, a billion-scale k-NN graph can be built in approximately 17h when only three nodes are employed. For the indexing graph construction, similar NN search performance as the original indexing graph is achieved with the merged indexing graphs while requiring much less time of construction.

cs.DC↗

arXiv2025

GDiffRetro: Retrosynthesis Prediction with Dual Graph Enhanced Molecular Representation and Diffusion Generation

Retrosynthesis prediction focuses on identifying reactants capable of synthesizing a target product. Typically, the retrosynthesis prediction involves two phases: Reaction Center Identification and Reactant Generation. However, we argue that most existing methods suffer from two limitations in the two phases: (i) Existing models do not adequately capture the ``face'' information in molecular graphs for the reaction center identification. (ii) Current approaches for the reactant generation predominantly use sequence generation in a 2D space, which lacks versatility in generating reasonable distributions for completed reactive groups and overlooks molecules' inherent 3D properties. To overcome the above limitations, we propose GDiffRetro. For the reaction center identification, GDiffRetro uniquely integrates the original graph with its corresponding dual graph to represent molecular structures, which helps guide the model to focus more on the faces in the graph. For the reactant generation, GDiffRetro employs a conditional diffusion model in 3D to further transform the obtained synthon into a complete reactant. Our experimental findings reveal that GDiffRetro outperforms state-of-the-art semi-template models across various evaluative metrics.

cs.AI↗

arXiv2024

Leveraging Large Language Models for Node Generation in Few-Shot Learning on Text-Attributed Graphs

Text-attributed graphs have recently garnered significant attention due to their wide range of applications in web domains. Existing methodologies employ word embedding models for acquiring text representations as node features, which are subsequently fed into Graph Neural Networks (GNNs) for training. Recently, the advent of Large Language Models (LLMs) has introduced their powerful capabilities in information retrieval and text generation, which can greatly enhance the text attributes of graph data. Furthermore, the acquisition and labeling of extensive datasets are both costly and time-consuming endeavors. Consequently, few-shot learning has emerged as a crucial problem in the context of graph learning tasks. In order to tackle this challenge, we propose a lightweight paradigm called LLM4NG, which adopts a plug-and-play approach to empower text-attributed graphs through node generation using LLMs. Specifically, we utilize LLMs to extract semantic information from the labels and generate samples that belong to these categories as exemplars. Subsequently, we employ an edge predictor to capture the structural information inherent in the raw dataset and integrate the newly generated samples into the original graph. This approach harnesses LLMs for enhancing class-level information and seamlessly introduces labeled nodes and edges without modifying the raw dataset, thereby facilitating the node classification task in few-shot scenarios. Extensive experiments demonstrate the outstanding performance of our proposed paradigm, particularly in low-shot scenarios. For instance, in the 1-shot setting of the ogbn-arxiv dataset, LLM4NG achieves a 76% improvement over the baseline model.

cs.LG↗

arXiv2024

Sculpting Molecules in Text-3D Space: A Flexible Substructure Aware Framework for Text-Oriented Molecular Optimization

The integration of deep learning, particularly AI-Generated Content, with high-quality data derived from ab initio calculations has emerged as a promising avenue for transforming the landscape of scientific research. However, the challenge of designing molecular drugs or materials that incorporate multi-modality prior knowledge remains a critical and complex undertaking. Specifically, achieving a practical molecular design necessitates not only meeting the diversity requirements but also addressing structural and textural constraints with various symmetries outlined by domain experts. In this article, we present an innovative approach to tackle this inverse design problem by formulating it as a multi-modality guidance optimization task. Our proposed solution involves a textural-structure alignment symmetric diffusion framework for the implementation of molecular optimization tasks, namely 3DToMolo. 3DToMolo aims to harmonize diverse modalities including textual description features and graph structural features, aligning them seamlessly to produce molecular structures adhere to specified symmetric structural and textural constraints by experts in the field. Experimental trials across three guidance optimization settings have shown a superior hit optimization performance compared to state-of-the-art methodologies. Moreover, 3DToMolo demonstrates the capability to discover potential novel molecules, incorporating specified target substructures, without the need for prior knowledge. This work not only holds general significance for the advancement of deep learning methodologies but also paves the way for a transformative shift in molecular design strategies. 3DToMolo creates opportunities for a more nuanced and effective exploration of the vast chemical space, opening new frontiers in the development of molecular entities with tailored properties and functionalities.

cs.LG↗

arXiv2024

FusionANNS: An Efficient CPU/GPU Cooperative Processing Architecture for Billion-scale Approximate Nearest Neighbor Search

Approximate nearest neighbor search (ANNS) has emerged as a crucial component of database and AI infrastructure. Ever-increasing vector datasets pose significant challenges in terms of performance, cost, and accuracy for ANNS services. None of modern ANNS systems can address these issues simultaneously. We present FusionANNS, a high-throughput, low-latency, cost-efficient, and high-accuracy ANNS system for billion-scale datasets using SSDs and only one entry-level GPU. The key idea of FusionANNS lies in CPU/GPU collaborative filtering and re-ranking mechanisms, which significantly reduce I/O operations across CPUs, GPU, and SSDs to break through the I/O performance bottleneck. Specifically, we propose three novel designs: (1) multi-tiered indexing to avoid data swapping between CPUs and GPU, (2) heuristic re-ranking to eliminate unnecessary I/Os and computations while guaranteeing high accuracy, and (3) redundant-aware I/O deduplication to further improve I/O efficiency. We implement FusionANNS and compare it with the state-of-the-art SSD-based ANNS system -- SPANN and GPU-accelerated in-memory ANNS system -- RUMMY. Experimental results show that FusionANNS achieves 1) 9.4-13.1X higher query per second (QPS) and 5.7-8.8X higher cost efficiency compared with SPANN; 2) and 2-4.9X higher QPS and 2.3-6.8X higher cost efficiency compared with RUMMY, while guaranteeing low latency and high accuracy.

cs.IR↗

arXiv2024

CGCL: Collaborative Graph Contrastive Learning without Handcrafted Graph Data Augmentations

Unsupervised graph representation learning is a non-trivial topic. The success of contrastive methods in the unsupervised representation learning on structured data inspires similar attempts on the graph. Existing graph contrastive learning (GCL) aims to learn the invariance across multiple augmentation views, which renders it heavily reliant on the handcrafted graph augmentations. However, inappropriate graph data augmentations can potentially jeopardize such invariance. In this paper, we show the potential hazards of inappropriate augmentations and then propose a novel Collaborative Graph Contrastive Learning framework (CGCL). This framework harnesses multiple graph encoders to observe the graph. Features observed from different encoders serve as the contrastive views in contrastive learning, which avoids inducing unstable perturbation and guarantees the invariance. To ensure the collaboration among diverse graph encoders, we propose the concepts of asymmetric architecture and complementary encoders as the design principle. To further prove the rationality, we utilize two quantitative metrics to measure the assembly of CGCL respectively. Extensive experiments demonstrate the advantages of CGCL in unsupervised graph-level representation learning and the potential of collaborative framework. The source code for reproducibility is available at https://github.com/zhangtia16/CGCL

cs.LG↗

arXiv2024

A quatum inspired neural network for geometric modeling

By conceiving physical systems as 3D many-body point clouds, geometric graph neural networks (GNNs), such as SE(3)/E(3) equivalent GNNs, have showcased promising performance. In particular, their effective message-passing mechanics make them adept at modeling molecules and crystalline materials. However, current geometric GNNs only offer a mean-field approximation of the many-body system, encapsulated within two-body message passing, thus falling short in capturing intricate relationships within these geometric graphs. To address this limitation, tensor networks, widely employed by computational physics to handle manybody systems using high-order tensors, have been introduced. Nevertheless, integrating these tensorized networks into the message-passing framework of GNNs faces scalability and symmetry conservation (e.g., permutation and rotation) challenges. In response, we introduce an innovative equivariant Matrix Product State (MPS)-based message-passing strategy, through achieving an efficient implementation of the tensor contraction operation. Our method effectively models complex many-body relationships, suppressing mean-field approximations, and captures symmetries within geometric graphs. Importantly, it seamlessly replaces the standard message-passing and layer-aggregation modules intrinsic to geometric GNNs. We empirically validate the superior accuracy of our approach on benchmark tasks, including predicting classical Newton systems and quantum tensor Hamiltonian matrices. To our knowledge, our approach represents the inaugural utilization of parameterized geometric tensor networks.

cs.LG↗

arXiv2023

Molecule Joint Auto-Encoding: Trajectory Pretraining with 2D and 3D Diffusion

Recently, artificial intelligence for drug discovery has raised increasing interest in both machine learning and chemistry domains. The fundamental building block for drug discovery is molecule geometry and thus, the molecule's geometrical representation is the main bottleneck to better utilize machine learning techniques for drug discovery. In this work, we propose a pretraining method for molecule joint auto-encoding (MoleculeJAE). MoleculeJAE can learn both the 2D bond (topology) and 3D conformation (geometry) information, and a diffusion process model is applied to mimic the augmented trajectories of such two modalities, based on which, MoleculeJAE will learn the inherent chemical structure in a self-supervised manner. Thus, the pretrained geometrical representation in MoleculeJAE is expected to benefit downstream geometry-related tasks. Empirically, MoleculeJAE proves its effectiveness by reaching state-of-the-art performance on 15 out of 20 tasks by comparing it with 12 competitive baselines.

cs.LG↗

arXiv2023

NeutronStream: A Dynamic GNN Training Framework with Sliding Window for Graph Streams

Existing Graph Neural Network (GNN) training frameworks have been designed to help developers easily create performant GNN implementations. However, most existing GNN frameworks assume that the input graphs are static, but ignore that most real-world graphs are constantly evolving. Though many dynamic GNN models have emerged to learn from evolving graphs, the training process of these dynamic GNNs is dramatically different from traditional GNNs in that it captures both the spatial and temporal dependencies of graph updates. This poses new challenges for designing dynamic GNN training frameworks. First, the traditional batched training method fails to capture real-time structural evolution information. Second, the time-dependent nature makes parallel training hard to design. Third, it lacks system supports for users to efficiently implement dynamic GNNs. In this paper, we present NeutronStream, a framework for training dynamic GNN models. NeutronStream abstracts the input dynamic graph into a chronologically updated stream of events and processes the stream with an optimized sliding window to incrementally capture the spatial-temporal dependencies of events. Furthermore, NeutronStream provides a parallel execution engine to tackle the sequential event processing challenge to achieve high performance. NeutronStream also integrates a built-in graph storage structure that supports dynamic updates and provides a set of easy-to-use APIs that allow users to express their dynamic GNNs. Our experimental results demonstrate that, compared to state-of-the-art dynamic GNN implementations, NeutronStream achieves speedups ranging from 1.48X to 5.87X and an average accuracy improvement of 3.97%.

cs.LG↗

arXiv2023

DiskANN++: Efficient Page-based Search over Isomorphic Mapped Graph Index using Query-sensitivity Entry Vertex

Given a vector dataset $\mathcal{X}$ and a query vector $\vec{x}_q$, graph-based Approximate Nearest Neighbor Search (ANNS) aims to build a graph index $G$ and approximately return vectors with minimum distances to $\vec{x}_q$ by searching over $G$. The main drawback of graph-based ANNS is that a graph index would be too large to fit into the memory especially for a large-scale $\mathcal{X}$. To solve this, a Product Quantization (PQ)-based hybrid method called DiskANN is proposed to store a low-dimensional PQ index in memory and retain a graph index in SSD, thus reducing memory overhead while ensuring a high search accuracy. However, it suffers from two I/O issues that significantly affect the overall efficiency: (1) long routing path from an entry vertex to the query's neighborhood that results in large number of I/O requests and (2) redundant I/O requests during the routing process. We propose an optimized DiskANN++ to overcome above issues. Specifically, for the first issue, we present a query-sensitive entry vertex selection strategy to replace DiskANN's static graph-central entry vertex by a dynamically determined entry vertex that is close to the query. For the second I/O issue, we present an isomorphic mapping on DiskANN's graph index to optimize the SSD layout and propose an asynchronously optimized Pagesearch based on the optimized SSD layout as an alternative to DiskANN's beamsearch. Comprehensive experimental studies on eight real-world datasets demonstrate our DiskANN++'s superiority on efficiency. We achieve a notable 1.5 X to 2.2 X improvement on QPS compared to DiskANN, given the same accuracy constraint.

cs.IR↗

arXiv2020

A Generalization of the Allreduce Operation

Allreduce is one of the most frequently used MPI collective operations, and thus its performance attracts much attention in the past decades. Many algorithms were developed with different properties and purposes. We present a novel approach to communication description based on the permutations inspired by the mathematics of a Rubik's cube where the moves form a mathematical structure called group. Similarly, cyclic communication patterns between a set of $P$ processes may be described by a permutation group. This new approach allows constructing a generalization of the widely used Allreduce algorithms such as Ring, Recursive Doubling and Recursive Halving. Using the developed approach we build an algorithm that successfully solves the well-known problem of the non-power-of-two number of processes which breaks down the performance of many existing algorithms. The proposed algorithm provides a general solution for any number of processes with the dynamically changing amount of communication steps between $\lceil \log{P} \rceil$ for the latency-optimal version and $2 \cdot \lceil \log{P} \rceil$ for the bandwidth-optimal case.

cs.DC↗

arXiv2017

Automatic Analysis, Decomposition and Parallel Optimization of Large Homogeneous Networks

The life of the modern world essentially depends on the work of the large artificial homogeneous networks, such as wired and wireless communication systems, networks of roads and pipelines. The support of their effective continuous functioning requires automatic screening and permanent optimization with processing of the huge amount of data by high-performance distributed systems. We propose new meta-algorithm of large homogeneous network analysis, its decomposition into alternative sets of loosely connected subnets, and parallel optimization of the most independent elements. This algorithm is based on a network-specific correlation function, Simulated Annealing technique, and is adapted to work in the computer cluster. On the example of large wireless network, we show that proposed algorithm essentially increases speed of parallel optimization. The elaborated general approach can be used for analysis and optimization of the wide range of networks, including such specific types as artificial neural networks or organized in networks physiological systems of living organisms.

math.OC↗