JeeHyun Hwang

Yanqiao Zhu, Jeehyun Hwang, Keir Adams et al.

Molecular Representation Learning (MRL) has proven impactful in numerous biochemical applications such as drug discovery and enzyme design. While Graph Neural Networks (GNNs) are effective at learning molecular representations from a 2D molecular graph or a single 3D structure, existing works often overlook the flexible nature of molecules, which continuously interconvert across conformations via chemical bond rotations and minor vibrational perturbations. To better account for molecular flexibility, some recent works formulate MRL as an ensemble learning problem, focusing on explicitly learning from a set of conformer structures. However, most of these studies have limited datasets, tasks, and models. In this work, we introduce the first MoleculAR Conformer Ensemble Learning (MARCEL) benchmark to thoroughly evaluate the potential of learning on conformer ensembles and suggest promising research directions. MARCEL includes four datasets covering diverse molecule- and reaction-level properties of chemically diverse molecules including organocatalysts and transition-metal catalysts, extending beyond the scope of common GNN benchmarks that are confined to drug-like molecules. In addition, we conduct a comprehensive empirical study, which benchmarks representative 1D, 2D, and 3D molecular representation learning models, along with two strategies that explicitly incorporate conformer ensembles into 3D MRL models. Our findings reveal that direct learning from an accessible conformer space can improve performance on a variety of tasks and models.

Zijie Huang, Jeehyun Hwang, Junkai Zhang et al.

Real-world multi-agent systems are often dynamic and continuous, where the agents co-evolve and undergo changes in their trajectories and interactions over time. For example, the COVID-19 transmission in the U.S. can be viewed as a multi-agent system, where states act as agents and daily population movements between them are interactions. Estimating the counterfactual outcomes in such systems enables accurate future predictions and effective decision-making, such as formulating COVID-19 policies. However, existing methods fail to model the continuous dynamic effects of treatments on the outcome, especially when multiple treatments (e.g., "stay-at-home" and "get-vaccine" policies) are applied simultaneously. To tackle this challenge, we propose Causal Graph Ordinary Differential Equations (CAG-ODE), a novel model that captures the continuous interaction among agents using a Graph Neural Network (GNN) as the ODE function. The key innovation of our model is to learn time-dependent representations of treatments and incorporate them into the ODE function, enabling precise predictions of potential outcomes. To mitigate confounding bias, we further propose two domain adversarial learning-based objectives, which enable our model to learn balanced continuous representations that are not affected by treatments or interference. Experiments on two datasets (i.e., COVID-19 and tumor growth) demonstrate the superior performance of our proposed model.

Jeongwhan Choi, Hwangyong Choi, Jeehyun Hwang et al.

Traffic forecasting is one of the most popular spatio-temporal tasks in the field of machine learning. A prevalent approach in the field is to combine graph convolutional networks and recurrent neural networks for the spatio-temporal processing. There has been fierce competition and many novel methods have been proposed. In this paper, we present the method of spatio-temporal graph neural controlled differential equation (STG-NCDE). Neural controlled differential equations (NCDEs) are a breakthrough concept for processing sequential data. We extend the concept and design two NCDEs: one for the temporal processing and the other for the spatial processing. After that, we combine them into a single framework. We conduct experiments with 6 benchmark datasets and 20 baselines. STG-NCDE shows the best accuracy in all cases, outperforming all those 20 baselines by non-trivial margins.

Jeehyun Hwang, Jeongwhan Choi, Hwangyong Choi et al.

Owing to the remarkable development of deep learning technology, there have been a series of efforts to build deep learning-based climate models. Whereas most of them utilize recurrent neural networks and/or graph neural networks, we design a novel climate model based on the two concepts, the neural ordinary differential equation (NODE) and the diffusion equation. Many physical processes involving a Brownian motion of particles can be described by the diffusion equation and as a result, it is widely used for modeling climate. On the other hand, neural ordinary differential equations (NODEs) are to learn a latent governing equation of ODE from data. In our presented method, we combine them into a single framework and propose a concept, called neural diffusion equation (NDE). Our NDE, equipped with the diffusion equation and one more additional neural network to model inherent uncertainty, can learn an appropriate latent governing equation that best describes a given climate dataset. In our experiments with two real-world and one synthetic datasets and eleven baselines, our method consistently outperforms existing baselines by non-trivial margins.

Seul-Ki Yeom, Kyung-Hwan Shim, Jee-Hyun Hwang

Despite the remarkable performance, modern deep neural networks are inevitably accompanied by a significant amount of computational cost for learning and deployment, which may be incompatible with their usage on edge devices. Recent efforts to reduce these overheads involve pruning and decomposing the parameters of various layers without performance deterioration. Inspired by several decomposition studies, in this paper, we propose a novel energy-aware pruning method that quantifies the importance of each filter in the network using nuclear-norm (NN). Proposed energy-aware pruning leads to state-of-the-art performance for Top-1 accuracy, FLOPs, and parameter reduction across a wide range of scenarios with multiple network architectures on CIFAR-10 and ImageNet after fine-grained classification tasks. On toy experiment, without fine-tuning, we can visually observe that NN has a minute change in decision boundaries across classes and outperforms the previous popular criteria. We achieve competitive results with 40.4/49.8% of FLOPs and 45.9/52.9% of parameter reduction with 94.13/94.61% in the Top-1 accuracy with ResNet-56/110 on CIFAR-10, respectively. In addition, our observations are consistent for a variety of different pruning setting in terms of data size as well as data quality which can be emphasized in the stability of the acceleration and compression with negligible accuracy loss.