arXiv subjects

Jun Yi

Publications and source records attributed to Jun Yi.

6 recordsLinked to original sources

arXiv2026

Transferable FB-GNN-MBE Framework for Potential Energy Surfaces: Data-Adaptive Transfer Learning in Deep Learned Many-Body Expansion Theory

Mechanistic understanding and rational design of complex chemical systems depend on fast and accurate predictions of electronic structures beyond individual building blocks. However, if the system exceeds hundreds of atoms, first-principles quantum mechanical (QM) modeling becomes impractical. In this study, we developed FB-GNN-MBE by integrating a fragment-based graph neural network (FB-GNN) into the many-body expansion (MBE) theory and demonstrated its capacity to reproduce first-principles potential energy surfaces (PES) for hierarchically structured systems with manageable accuracy, complexity, and interpretability. Specifically, we divided the entire system into basic building blocks (fragments), evaluated their one-fragment energies using a QM model, and addressed many-fragment interactions using the structure-property relationships trained by FB-GNNs. Our investigation shows that FB-GNN-MBE achieves chemical accuracy in predicting two-body (2B) and three-body (3B) energies across water, phenol, and mixture benchmarks, as well as the one-dimensional dissociation curves of water and phenol dimers. To transfer the success of FB-GNN-MBE across various systems with minimal computational costs and data demands, we developed and validated a teacher-student learning protocol. A heavy-weight FB-GNN trained on a mixed-density water cluster ensemble (teacher) distills its learned knowledge and passes it to a light-weight GNN (student), which is later fine-tuned on a uniform-density (H2O)21 cluster ensemble. This transfer learning strategy resulted in efficient and accurate prediction of 2B and 3B energies for variously sized water clusters without retraining. Our transferable FB-GNN-MBE framework outperformed conventional non-FB-GNN-based models and provided a scalable and accurate route toward interaction energies of large molecular assemblies.

physics.chem-ph↗

arXiv2024

Integrating Graph Neural Networks and Many-Body Expansion Theory for Potential Energy Surfaces

Rational design of next-generation functional materials relied on quantitative predictions of their electronic structures beyond single building blocks. First-principles quantum mechanical (QM) modeling became infeasible as the size of a material grew beyond hundreds of atoms. In this study, we developed a new computational tool integrating fragment-based graph neural networks (FBGNN) into the fragment-based many-body expansion (MBE) theory, referred to as FBGNN-MBE, and demonstrated its capacity to reproduce full-dimensional potential energy surfaces (FD-PES) for hierarchic chemical systems with manageable accuracy, complexity, and interpretability. In particular, we divided the entire system into basic building blocks (fragments), evaluated their single-fragment energies using a first-principles QM model and attacked many-fragment interactions using the structure-property relationships trained by FBGNNs. Our development of FBGNN-MBE demonstrated the potential of a new framework integrating deep learning models into fragment-based QM methods, and marked a significant step towards computationally aided design of large functional materials.

cond-mat.mtrl-sci↗

arXiv2024

Domain Adaptation for Industrial Time-series Forecasting via Counterfactual Inference

Industrial time-series, as a structural data responds to production process information, can be utilized to perform data-driven decision-making for effective monitoring of industrial production process. However, there are some challenges for time-series forecasting in industry, e.g., predicting few-shot caused by data shortage, and decision-confusing caused by unknown treatment policy. To cope with the problems, we propose a novel causal domain adaptation framework, Causal Domain Adaptation (CDA) forecaster to improve the performance on the interested domain with limited data (target). Firstly, we analyze the causality existing along with treatments, and thus ensure the shared causality over time. Subsequently, we propose an answer-based attention mechanism to achieve domain-invariant representation by the shared causality in both domains. Then, a novel domain-adaptation is built to model treatments and outcomes jointly training on source and target domain. The main insights are that our designed answer-based attention mechanism allows the target domain to leverage the existed causality in source time-series even with different treatments, and our forecaster can predict the counterfactual outcome of industrial time-series, meaning a guidance in production process. Compared with commonly baselines, our method on real-world and synthetic oilfield datasets demonstrates the effectiveness in across-domain prediction and the practicality in guiding production process

cs.LG↗

arXiv2022

BiFeat: Supercharge GNN Training via Graph Feature Quantization

Graph Neural Networks (GNNs) is a promising approach for applications with nonEuclidean data. However, training GNNs on large scale graphs with hundreds of millions nodes is both resource and time consuming. Different from DNNs, GNNs usually have larger memory footprints, and thus the GPU memory capacity and PCIe bandwidth are the main resource bottlenecks in GNN training. To address this problem, we present BiFeat: a graph feature quantization methodology to accelerate GNN training by significantly reducing the memory footprint and PCIe bandwidth requirement so that GNNs can take full advantage of GPU computing capabilities. Our key insight is that unlike DNN, GNN is less prone to the information loss of input features caused by quantization. We identify the main accuracy impact factors in graph feature quantization and theoretically prove that BiFeat training converges to a network where the loss is within $\epsilon$ of the optimal loss of uncompressed network. We perform extensive evaluation of BiFeat using several popular GNN models and datasets, including GraphSAGE on MAG240M, the largest public graph dataset. The results demonstrate that BiFeat achieves a compression ratio of more than 30 and improves GNN training speed by 200%-320% with marginal accuracy loss. In particular, BiFeat achieves a record by training GraphSAGE on MAG240M within one hour using only four GPUs.

cs.LG↗

arXiv2022

Improving Subgraph Representation Learning via Multi-View Augmentation

Subgraph representation learning based on Graph Neural Network (GNN) has exhibited broad applications in scientific advancements, such as predictions of molecular structure-property relationships and collective cellular function. In particular, graph augmentation techniques have shown promising results in improving graph-based and node-based classification tasks. Still, they have rarely been explored in the existing GNN-based subgraph representation learning studies. In this study, we develop a novel multi-view augmentation mechanism to improve subgraph representation learning models and thus the accuracy of downstream prediction tasks. Our augmentation technique creates multiple variants of subgraphs and embeds these variants into the original graph to achieve highly improved training efficiency, scalability, and accuracy. Benchmark experiments on several real-world biological and physiological datasets demonstrate the superiority of our proposed multi-view augmentation techniques in subgraph representation learning.

cs.LG↗

arXiv2019

Toward Distributed Stability Analytics for Power Systems with Heterogeneous Bus Dynamics

The stability issue emerges as a growing number of diverse power apparatus connecting to the power system. The stability analysis for such power systems is required to adapt to heterogeneity and scalability. This paper derives a local passivity index condition that guarantees the system-wide stability for lossless power systems with interconnected, nonlinear, heterogeneous bus dynamics. Our condition requires each bus dynamics to be output feedback passive with a large enough index w.r.t. a special supply rate. This condition fits for numerous existing models since it only constrains the input-output property rather than the detailed dynamics. Furthermore, for three typical examples of bus dynamics in power systems, we show that this condition can be reached via proper control designs. Simulations on a 3-bus heterogeneous power system verify our results in both lossless and lossy cases. The conservativeness of our condition is also demonstrated, as well as the impact on transient stability. It shows that our condition is quite tight and a larger index benefits transient stability.

eess.SY↗