Near-Optimal Primal-Dual Algorithms for Quantity-Based Network Revenue Management

We study the canonical quantity-based network revenue management (NRM) problem where the decision-maker must irrevocably accept or reject each arriving customer request with the goal of maximizing the total revenue given limited resources. The exact solution to the problem by dynamic programming is computationally intractable due to the well-known curse of dimensionality. Existing works in the literature make use of the solution to the deterministic linear program (DLP) to design asymptotically optimal algorithms. Those algorithms rely on repeatedly solving DLPs to achieve near-optimal regret bounds. It is, however, time-consuming to repeatedly compute the DLP solutions in real time, especially in large-scale problems that may involve hundreds of millions of demand units. In this paper, we propose innovative algorithms for the NRM problem that are easy to implement and do not require solving any DLPs. Our algorithm achieves a regret bound of $O(\log k)$, where $k$ is the system size. To the best of our knowledge, this is the first NRM algorithm that (i) has an $o(\sqrt{k})$ asymptotic regret bound, and (ii) does not require solving any DLPs

Generalizing Graph ODE for Learning Complex System Dynamics across Environments

Learning multi-agent system dynamics has been extensively studied for various real-world applications, such as molecular dynamics in biology. Most of the existing models are built to learn single system dynamics from observed historical data and predict the future trajectory. In practice, however, we might observe multiple systems that are generated across different environments, which differ in latent exogenous factors such as temperature and gravity. One simple solution is to learn multiple environment-specific models, but it fails to exploit the potential commonalities among the dynamics across environments and offers poor prediction results where per-environment data is sparse or limited. Here, we present GG-ODE (Generalized Graph Ordinary Differential Equations), a machine learning framework for learning continuous multi-agent system dynamics across environments. Our model learns system dynamics using neural ordinary differential equations (ODE) parameterized by Graph Neural Networks (GNNs) to capture the continuous interaction among agents. We achieve the model generalization by assuming the dynamics across different environments are governed by common physics laws that can be captured via learning a shared ODE function. The distinct latent exogenous factors learned for each environment are incorporated into the ODE function to account for their differences. To improve model performance, we additionally design two regularization losses to (1) enforce the orthogonality between the learned initial states and exogenous factors via mutual information minimization; and (2) reduce the temporal variance of learned exogenous factors within the same system via contrastive learning. Experiments over various physical simulations show that our model can accurately predict system dynamics, especially in the long range, and can generalize well to new systems with few observations

Model development and numerical simulation of thermo-sensitive hydrogel and microgel-based drug delivery

Master'sMASTER OF ENGINEERIN

Graph Neural Networks for Molecules

Graph neural networks (GNNs), which are capable of learning representations from graphical data, are naturally suitable for modeling molecular systems. This review introduces GNNs and their various applications for small organic molecules. GNNs rely on message-passing operations, a generic yet powerful framework, to update node features iteratively. Many researches design GNN architectures to effectively learn topological information of 2D molecule graphs as well as geometric information of 3D molecular systems. GNNs have been implemented in a wide variety of molecular applications, including molecular property prediction, molecular scoring and docking, molecular optimization and de novo generation, molecular dynamics simulation, etc. Besides, the review also summarizes the recent development of self-supervised learning for molecules with GNNs.Comment: A chapter for the book "Machine Learning in Molecular Sciences". 31 pages, 4 figure