Related papers: Learning Composable Energy Surrogates for PDE Orde…

In the present work, a new methodology is proposed for building surrogate parametric models of engineering systems based on modular assembly of pre-solved modules. Each module is a generic parametric solution considering parametric…

This paper develops a surrogate model refinement approach for the simulation of dynamical systems and the solution of optimization problems governed by dynamical systems in which surrogates replace expensive-to-compute state- and…

Surrogate modeling for complex physical systems typically faces a trade-off between data-fitting accuracy and physical consistency. Physics-consistent approaches typically treat physical laws as soft constraints within the loss function, a…

In recent decades, the main focus of computer modeling has been on supporting the design and development of engineering prototyes, but it is now ubiquitous in non-traditional areas such as medical rehabilitation. Conventional modeling…

We present a scalable framework for learning deterministic and probabilistic neural surrogates for high-resolution 3D physics simulations. We introduce a hybrid CNN-Transformer backbone architecture targeted for 3D physics simulations,…

The sensitivity of heterogeneous energetic (HE) materials (propellants, explosives, and pyrotechnics) is critically dependent on their microstructure. Initiation of chemical reactions occurs at hot spots due to energy localization at sites…

The computational cost associated with high-fidelity CFD simulations remains a significant bottleneck in the automotive design and optimization cycle. While ML-based surrogate models have emerged as a promising alternative to accelerate…

Metamodeling of complex numerical systems has recently attracted the interest of the mathematical programming community. Despite the progress in high performance computing, simulations remain costly, as a matter of fact, the assessment of…

Numerical solutions of partial differential equations (PDEs) require expensive simulations, limiting their application in design optimization, model-based control, and large-scale inverse problems. Surrogate modeling techniques seek to…

The computational cost for high energy physics detector simulation in future experimental facilities is going to exceed the current available resources. To overcome this challenge, new ideas on surrogate models using machine learning…

Liquid metals (LM) are embedded in an elastomer matrix to obtain soft composites with unique thermal, dielectric, and mechanical properties. They have applications in soft robotics, biomedical engineering, and wearable electronics. By…

Surrogate models are essential for efficient exploration of large-scale ensemble simulations. Implicit neural representations (INRs) provide a compact and continuous framework for modeling spatially structured data, but they often struggle…

Self-supervised pretraining from static structures of drug-like compounds and proteins enable powerful learned feature representations. Learned features demonstrate state of the art performance on a range of predictive tasks including…

Reinforcement learning is a promising paradigm for solving sequential decision-making problems, but low data efficiency and weak generalization across tasks are bottlenecks in real-world applications. Model-based meta reinforcement learning…

Recent works in learning-integrated optimization have shown promise in settings where the optimization problem is only partially observed or where general-purpose optimizers perform poorly without expert tuning. By learning an optimizer…

Parametric surrogate models of electric machines are widely used for efficient design optimization and operational monitoring. Addressing geometry variations, spline-based computer-aided design representations play a pivotal role. In this…

Surrogate machine-learning models are transforming computational materials science by predicting properties of materials with the accuracy of ab initio methods at a fraction of the computational cost. We demonstrate surrogate models that…

Engineering and applied science rely on computational experiments to rigorously study physical systems. The mathematical models used to probe these systems are highly complex, and sampling-intensive studies often require prohibitively many…

Training machine learning models to predict properties of molecular conformer ensembles is an increasingly popular strategy to accelerate the conformational analysis of drug-like small molecules, reactive organic substrates, and homogeneous…

Modeling the dynamics of real-world physical systems is critical for spatiotemporal prediction tasks, but challenging when data is limited. The scarcity of real-world data and the difficulty in reproducing the data distribution hinder…