Seminars and Colloquia by Series

Multiscale Representation and Learning of Molecules

Series
Applied and Computational Mathematics Seminar
Time
Monday, November 3, 2025 - 14:00 for 1 hour (actually 50 minutes)
Location
Skiles 005 and https://gatech.zoom.us/j/94954654170
Speaker
Bao WangUniversity of Utah

Artificial intelligence (AI) has become a transformative force in scientific discovery---known as AI for Science---with profound impact on computational molecular design, as highlighted by the 2024 Nobel Prize in Chemistry. Due to their remarkable capability in analyzing complex structures, message-passing neural networks and diffusion- and flow-based generative models stand out as effective tools for molecular property prediction and structure generation. However, message-passing neural networks struggle to efficiently integrate multiscale molecular features and complex 3D geometry for accurate property prediction, and (2) the generative processes of generative models are often computationally intensive and error-prone. 

In this talk, I will present our recent advances toward overcoming these limitations: (1) multiscale graph representations and message-passing architectures for efficient and accurate molecular learning, and (2) one-step flow-based generative models that enable high-fidelity molecule generation with dramatically reduced computational cost.

Efficient Low-Rank Training and Fine-Tuning of Neural Networks

Series
Applied and Computational Mathematics Seminar
Time
Friday, October 24, 2025 - 11:00 for 1 hour (actually 50 minutes)
Location
Skiles 005 and https://gatech.zoom.us/j/94954654170
Speaker
Steffen SchotthoeferOak Ridge National Laboratory

Abstract:

Low-rank adaptation (LoRA) has become the de-facto state-of-the-art method for parameter efficient fine-tuning of large-scale, pre-trained neural networks.  Similarly, low-rank compression of pre-trained networks has become a widely adopted technique to reduce the parameter count of networks for fast inference on resource constraint devices.  The idea of low-rank methods is based upon the assumption that the weight matrices of overparametrized neural networks are of low-rank.  Thus, a factorization of the weight layers based on truncated singular value decompositions can be employed to reduce the memory footprint of the network.  However, LoRA and its extensions face several challenges in practice, including the need for rank adaptivity, robustness, and computational efficiency during the fine-tuning process.  In this talk, Dr. Schotthoefer investigates mathematical concepts of low-rank training and uses the gained insights to design efficient and robust low-rank training algorithms.

                                                                                        

Speaker’s Bio:

Dr. Steffen Schotthoefer is the current Householder Fellow in the Mathematics in Computation Section at the Oak Ridge National Laboratory (ORNL), affiliated with the Multiscale Methods and Dynamics Group.  Steffen's work centers on creating efficient numerical methods for training and fine-tuning artificial intelligence models in environments with limited resources and at large scales.  He investigates low-rank methods for model compression to minimize the computational cost of neural network training and inference.  In addition, Steffen develops neural network-based surrogate models for scientific domains such as radiation transport and plasma dynamics.  His research aims to tackle the challenges posed by memory and communication bottlenecks in large-scale simulations.  Prior to joining ORNL, Steffen completed his Ph.D. in Applied Mathematics at Karlsruhe Institute of Technology, Germany, focusing on neural network-based surrogate modeling for radiation transport.  During his doctoral studies, he devised numerical methods for the simulation of kinetic partial differential equations and neural network training, establishing the foundation for his current research.

 

Neural Network with Local Converging Input as Efficient Solver for Unstructured Computational Fluid Dynamics

Series
Applied and Computational Mathematics Seminar
Time
Monday, October 20, 2025 - 14:00 for 1 hour (actually 50 minutes)
Location
Skiles 005
Speaker
Weiming DingGeorgia Institute of Technology, School of Mathematics

This talk presents two recent advances in Neural Network with Local Converging Inputs (NNLCI) —a novel surrogate model for efficiently resolving nonlinear flow dynamics at modest computational cost

First, a powerful and efficient technique is introduced to extend NNLCI to unstructured computational fluid dynamics. The framework is validated on two-dimensional inviscid supersonic flow in channels with varying bump geometries and positions. The NNLCI model accurately captures key flowfield structures and dynamics, including regions with highly nonlinear shock interactions while achieving a speedup of more than two orders of magnitude.

Second, we conduct a comprehensive benchmark study to compare our method with current state-of-the-art AI-based PDE solvers. Across representative hyperbolic conservation law problems, NNLCI consistently deliver superior accuracy, efficiency and robustness in resolving challenging sharp discontinuities and wave interactions. The work provides practical guidance for model selection in scientific machine learning applications

Measure theoretic approaches for uncertainty propagation

Series
Applied and Computational Mathematics Seminar
Time
Monday, October 13, 2025 - 14:00 for 1 hour (actually 50 minutes)
Location
Skiles 005 and https://gatech.zoom.us/j/94954654170
Speaker
Li WangUniversity of Minnesota

Uncertainty is ubiquitous: both data and physical models inherently contain uncertainty. Therefore, it is crucial to identify the sources of uncertainty and control its propagation over time. In this talk, I will introduce two approaches to address this uncertainty propagation problem—one for the inverse problem and one for the forward problem. The main idea is to work directly with probability measures, treating the underlying PDE as a pushforward map. In the inverse setting, we will explore various variational formulations, focusing on the characterization of minimizers and their stability. In the forward setting, we aim to propose a new approach to tackle high-dimensional uncertainties.

High-Order Spectral Difference Method for Ducted Wind Turbine Aerodynamics and Solar Magnetohydrodynamics

Series
Applied and Computational Mathematics Seminar
Time
Monday, September 29, 2025 - 14:00 for 1 hour (actually 50 minutes)
Location
Skiles 005
Speaker
Chunlei LiangClarkson University

This talk highlights two recent advances in applying the high-order spectral difference (SD) method for computational fluid dynamics on unstructured meshes. The first is a novel curved sliding-mesh technique for the SD method, enabling accurate simulations of rotary-wing aerodynamics. Recent applications include large eddy simulations of marine propellers and ducted wind turbines. The second is the development of a massively parallel code, CHORUS++, designed for Nvidia GPUs to study magnetohydrodynamics in the solar interior. From a computational mathematics standpoint, Dr. Liang also introduced the spectral difference with divergence cleaning (SDDC) algorithm, which addresses the solenoidal constraint of magnetic fields, particularly in the presence of physical boundaries on 3D unstructured grids.

A Mathematical Perspective On Contrastive Learning

Series
Applied and Computational Mathematics Seminar
Time
Monday, September 15, 2025 - 14:00 for 1 hour (actually 50 minutes)
Location
Skiles 005
Speaker
Prof. Ricardo BaptistaUniversity of Toronto

Please Note: Speaker will be in person

Multimodal contrastive learning is a methodology for linking different data modalities, such as images and text. It is typically framed as the identification of a set of encoders—one for each modality—that align representations within a common latent space. In this presentation, we interpret contrastive learning as the optimization of encoders that define conditional probability distributions, for each modality conditioned on the other, in a way consistent with the available data. This probabilistic perspective suggests two natural generalizations of contrastive learning: (i) the introduction of novel probabilistic loss functions, and (ii) the use of alternative metrics for measuring alignment in the common latent space. We investigate these generalizations of the classical approach in the multivariate Gaussian setting by viewing latent space identification as a low-rank matrix approximation problem. The proposed framework is further studied through numerical experiments on multivariate Gaussians, the labeled MNIST dataset, and a data assimilation application in oceanography.

Local geometry determines global landscape in low-rank factorization for synchronization: theory and statistical bounds

Series
Applied and Computational Mathematics Seminar
Time
Thursday, May 8, 2025 - 14:00 for 1 hour (actually 50 minutes)
Location
Skiles 005 and https://gatech.zoom.us/j/94954654170
Speaker
Shuyang LingNYU Shanghai

The orthogonal group synchronization problem, which focuses on recovering orthogonal group elements from their corrupted pairwise measurements, encompasses examples such as high-dimensional Kuramoto model on general signed networks, $\mathbb{Z}_2$-synchronization, community detection under stochastic block models, and orthogonal Procrustes problem. The semidefinite relaxation (SDR) has proven its power in solving this problem; however, its expensive computational costs impede its widespread practical applications. We consider the Burer-Monteiro factorization approach to the orthogonal group synchronization, an effective and scalable low-rank factorization to solve large scale SDPs. Despite the significant empirical successes of this factorization approach, it is still a challenging task to understand when the nonconvex optimization landscape is benign, i.e., the optimization landscape possesses only one local minimizer, which is also global. In this work, we demonstrate that if the degree of freedom within the factorization exceeds the condition number of the ``Laplacian" (certificate matrix) at the global minimizer, the optimization landscape is absent of spurious local minima. Our main theorem is purely algebraic and versatile, and it seamlessly applies to all the aforementioned examples: the nonconvex landscape remains benign under almost identical condition that enables the success of the SDR. Finally, we will discuss the statistical sides of group synchronization by quantifying the uncertainty of both MLE and spectral estimators.

Mathematical theory of structured deep neural networks

Series
Applied and Computational Mathematics Seminar
Time
Monday, April 28, 2025 - 14:00 for 1 hour (actually 50 minutes)
Location
Skiles 005
Speaker
Ding-Xuan ZhouSchool of Mathematics and Statistics, University of Sydney, Australia

Deep learning has been widely applied and brought breakthroughs in speech recognition, computer vision, natural language processing, and many other domains. The involved deep neural network architectures and computational issues have been well studied in machine learning. But there is much less theoretical understanding about the modelling, approximation or generalization abilities of deep learning models with network architectures. An important family of structured deep neural networks is deep convolutional neural networks (CNNs) induced by convolutions. The convolutional architecture gives essential differences between deep CNNs and fully-connected neural networks, and the classical approximation theory for fully-connected networks developed around 30 years ago does not apply.  This talk describes approximation and generalization analysis of deep CNNs and related structured deep neural networks. 
 

Optimal Approximation and Generalization Analysis for Deep Neural Networks for Solving Partial Differential Equations

Series
Applied and Computational Mathematics Seminar
Time
Monday, April 14, 2025 - 14:00 for 1 hour (actually 50 minutes)
Location
Skiles 005 and https://gatech.zoom.us/j/94954654170
Speaker
Yahong YangPenn State

Neural networks have become powerful tools for solving Partial Differential Equations (PDEs), with wide-ranging applications in engineering, physics, and biology. In this talk, we explore the performance of deep neural networks in solving PDEs, focusing on two primary sources of error: approximation error, and generalization error. The approximation error captures the gap between the exact PDE solution and the neural network’s hypothesis space. Generalization error arises from the challenges of learning from finite samples. We begin by analyzing the approximation capabilities of deep neural networks, particularly under Sobolev norms, and discuss strategies to overcome the curse of dimensionality. We then present generalization error bounds, offering insight into when and why deep networks can outperform shallow ones in solving PDEs.

An energy-stable machine-learning model of non-Newtonian hydrodynamics with molecular fidelity

Series
Applied and Computational Mathematics Seminar
Time
Monday, April 7, 2025 - 14:00 for 1 hour (actually 50 minutes)
Location
Skiles 005 and https://gatech.zoom.us/j/94954654170
Speaker
Huan LeiMichigan State University

One essential challenge in the computational modeling of multiscale systems is the availability of reliable and interpretable closures that faithfully encode the micro-dynamics. For systems without clear scale separation, there generally exists no such a simple set of macro-scale field variables that allow us to project and predict the dynamics in a self-determined way. We introduce a machine-learning (ML) based approach that enables us to reduce high-dimensional multi-scale systems to reliable macro-scale models with low-dimensional variational structures that preserve canonical degeneracies and symmetry constraints. The non-Newtonian hydrodynamics of polymeric fluids is used as an example to illustrate the essential idea. Unlike our conventional wisdom about ML modeling that focuses on learning the PDE form, the present approach directly learns the energy variational structure from the micro-model through an end-to-end process via the joint learning of a set of micro-macro encoder functions. The final model, named the deep non-Newtonian model (DeePN2), retains a multi-scale nature with clear physical interpretation and strictly preserves the frame-indifference constraints. We show that DeePN2 can capture the broadly overlooked viscoelastic differences arising from the specific molecular structural mechanics without human intervention.

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