Offline model-based optimization (MBO) aims to identify a design that maximizes a black-box function using only a fixed, pre-collected dataset of designs and their corresponding scores. A common approach in offline MBO is to train a regression-based surrogate model by minimizing mean squared error (MSE) and then find the best design within this surrogate model by different optimizers (e.g., gradient ascent). However, a critical challenge is the risk of out-of-distribution errors, i.e., the surrogate model may typically overestimate the scores and mislead the optimizers into suboptimal regions. Prior works have attempted to address this issue in various ways, such as using regularization techniques and ensemble learning to enhance the robustness of the model, but it still remains. In this paper, we argue that regression models trained with MSE are not well-aligned with the primary goal of offline MBO, which is to select promising designs rather than to predict their scores precisely. Notably, if a surrogate model can maintain the order of candidate designs based on their relative score relationships, it can produce the best designs even without precise predictions. To validate it, we conduct experiments to compare the relationship between the quality of the final designs and MSE, finding that the correlation is really very weak. In contrast, a metric that measures order-maintaining quality shows a significantly stronger correlation. Based on this observation, we propose learning a ranking-based model that leverages learning to rank techniques to prioritize promising designs based on their relative scores. We show that the generalization error on ranking loss can be well bounded. Empirical results across diverse tasks demonstrate the superior performance of our proposed ranking-based models than twenty existing methods.
Neural network-based methods have demonstrated effectiveness in solving high-dimensional Mean-Field Games (MFG) equilibria, yet ensuring mathematically consistent density-coupled evolution remains a major challenge. This paper proposes the NF-MKV Net, a neural network approach that integrates process-regularized normalizing flow (NF) with state-policy-connected time-series neural networks to solve MKV FBSDEs and their associated fixed-point formulations of MFG equilibria. The method first reformulates MFG equilibria as MKV FBSDEs, embedding density evolution into equation coefficients within a probabilistic framework. Neural networks are then employed to approximate value functions and their gradients. To enforce volumetric invariance and temporal continuity, NF architectures impose loss constraints on each density transfer function.
Neural network-based methods are effective for solving equilibria in Mean-Field Games (MFGs), particularly in high-dimensional settings. However, solving the coupled partial differential equations (PDEs) in MFGs limits their applicability since solving coupled PDEs is computationally expensive. Additionally, modifying boundary conditions, such as the initial state distribution or terminal value function, necessitates extensive retraining, reducing scalability. To address these challenges, we propose a generalized framework, PIONM (Physics-Informed Neural Operator NF-MKV Net), which leverages physics-informed neural operators to solve MFGs equations. PIONM utilizes neural operators to compute MFGs equilibria for arbitrary boundary conditions. The method encodes boundary conditions as input features and trains the model to align them with density evolution, modeled using discrete-time normalizing flows. Once trained, the algorithm efficiently computes the density distribution at any time step for modified boundary condition, ensuring efficient adaptation to different boundary conditions in MFGs equilibria. Unlike traditional MFGs methods constrained by fixed coefficients, PIONM efficiently computes equilibria under varying boundary conditions, including obstacles, diffusion coefficients, initial densities, and terminal functions. PIONM can adapt to modified conditions while preserving density distribution constraints, demonstrating superior scalability and generalization capabilities compared to existing methods.
Machine learning (ML) plays an important role in quantum chemistry, providing fast-to-evaluate predictive models for various properties of molecules. However, most existing ML models for molecular electronic properties use density functional theory (DFT) databases as ground truth in training, and their prediction accuracy cannot surpass that of DFT. In this work, we developed a unified ML method for electronic structures of organic molecules using the gold-standard CCSD(T) calculations as training data. Tested on hydrocarbon molecules, our model outperforms DFT with the widely-used hybrid and double hybrid functionals in computational costs and prediction accuracy of various quantum chemical properties. As case studies, we apply the model to aromatic compounds and semiconducting polymers on both ground state and excited state properties, demonstrating its accuracy and generalization capability to complex systems that are hard to calculate using CCSD(T)-level methods.