Accurate prediction of many-body dispersion (MBD) interactions is essential for understanding the van der Waals forces that govern the behavior of many complex molecular systems. However, the high computational cost of MBD calculations limits their direct application in large-scale simulations. In this work, we introduce a machine learning surrogate model specifically designed to predict MBD forces in polymer melts, a system that demands accurate MBD description and offers structural advantages for machine learning approaches. Our model is based on a trimmed SchNet architecture that selectively retains the most relevant atomic connections and incorporates trainable radial basis functions for geometric encoding. We validate our surrogate model on datasets from polyethylene, polypropylene, and polyvinyl chloride melts, demonstrating high predictive accuracy and robust generalization across diverse polymer systems. In addition, the model captures key physical features, such as the characteristic decay behavior of MBD interactions, providing valuable insights for optimizing cutoff strategies. Characterized by high computational efficiency, our surrogate model enables practical incorporation of MBD effects into large-scale molecular simulations.

In many cutting-edge applications, high-fidelity computational models prove too slow to be practical and are thus replaced by much faster surrogate models. Recently, deep learning techniques have become increasingly important in accelerating such predictions. However, they tend to falter when faced with larger and more complex problems. Therefore, this work introduces MAgNET: Multi-channel Aggregation Network, a novel geometric deep learning framework designed to operate on large-dimensional data of arbitrary structure (graph data). MAgNET is built upon the MAg (Multichannel Aggregation) operation, which generalizes the concept of multi-channel local operations in convolutional neural networks to arbitrary non-grid inputs. The MAg layers are interleaved with the proposed novel graph pooling/unpooling operations to form a graph U-Net architecture that is robust and can handle arbitrary complex meshes, efficiently performing supervised learning on large-dimensional graph-structured data. We demonstrate the predictive capabilities of MAgNET for several non-linear finite element simulations and provide open-source datasets and codes to facilitate future research.

Deep learning surrogate models are being increasingly used in accelerating scientific simulations as a replacement for costly conventional numerical techniques. However, their use remains a significant challenge when dealing with real-world complex examples. In this work, we demonstrate three types of neural network architectures for efficient learning of highly non-linear deformations of solid bodies. The first two architectures are based on the recently proposed CNN U-NET and MAgNET (graph U-NET) frameworks which have shown promising performance for learning on mesh-based data. The third architecture is Perceiver IO, a very recent architecture that belongs to the family of attention-based neural networks--a class that has revolutionised diverse engineering fields and is still unexplored in computational mechanics. We study and compare the performance of all three networks on two benchmark examples, and show their capabilities to accurately predict the non-linear mechanical responses of soft bodies.

For many novel applications, such as patient-specific computer-aided surgery, conventional solution techniques of the underlying nonlinear problems are usually computationally too expensive and are lacking information about how certain can we be about their predictions. In the present work, we propose a highly efficient deep-learning surrogate framework that is able to accurately predict the response of bodies undergoing large deformations in real-time. The surrogate model has a convolutional neural network architecture, called U-Net, which is trained with force-displacement data obtained with the finite element method. We propose deterministic and probabilistic versions of the framework. The probabilistic framework utilizes the Variational Bayes Inference approach and is able to capture all the uncertainties present in the data as well as in the deep-learning model. Based on several benchmark examples, we show the predictive capabilities of the framework and discuss its possible limitations

We present a distributed framework for predicting whether a planned reconfiguration step of a modular robot will mechanically overload the structure, causing it to break or lose stability under its own weight. The algorithm is executed by the modular robot itself and based on a distributed iterative solution of mechanical equilibrium equations derived from a simplified model of the robot. The model treats inter-modular connections as beams and assumes no-sliding contact between the modules and the ground. We also provide a procedure for simplified instability detection. The algorithm is verified in the Programmable Matter simulator VisibleSim, and in real-life experiments on the modular robotic system Blinky Blocks.