Large-scale atomistic simulations are essential to bridge computational materials and chemistry to realistic materials and drug discovery applications. In the past few years, rapid developments of machine learning interatomic potentials (MLIPs) have offered a solution to scale up quantum mechanical calculations. Parallelizing these interatomic potentials across multiple devices poses a challenging, but promising approach to further extending simulation scales to real-world applications. In this work, we present DistMLIP, an efficient distributed inference platform for MLIPs based on zero-redundancy, graph-level parallelization. In contrast to conventional space-partitioning parallelization, DistMLIP enables efficient MLIP parallelization through graph partitioning, allowing multi-device inference on flexible MLIP model architectures like multi-layer graph neural networks. DistMLIP presents an easy-to-use, flexible, plug-in interface that enables distributed inference of pre-existing MLIPs. We demonstrate DistMLIP on four widely used and state-of-the-art MLIPs: CHGNet, MACE, TensorNet, and eSEN. We show that existing foundational potentials can perform near-million-atom calculations at the scale of a few seconds on 8 GPUs with DistMLIP.

Molecular property prediction is a crucial step in many modern-day scientific applications including drug discovery and energy storage material design. Despite the availability of numerous machine learning models for this task, we are lacking in models that provide both high accuracies and interpretability of the predictions. We introduce the FragNet architecture, a graph neural network not only capable of achieving prediction accuracies comparable to the current state-of-the-art models, but also able to provide insight on four levels of molecular substructures. This model enables understanding of which atoms, bonds, molecular fragments, and molecular fragment connections are critical in the prediction of a given molecular property. The ability to interpret the importance of connections between fragments is of particular interest for molecules which have substructures that are not connected with regular covalent bonds. The interpretable capabilities of FragNet are key to gaining scientific insights from the model's learned patterns between molecular structure and molecular properties.

In the trend of hybrid Artificial Intelligence (AI) techniques, Physic Informed Machine Learning has seen a growing interest. It operates mainly by imposing a data, learning or inductive bias with simulation data, Partial Differential Equations or equivariance and invariance properties. While these models have shown great success on tasks involving one physical domain such as fluid dynamics, existing methods still struggle on tasks with complex multi-physical and multi-domain phenomena. To address this challenge, we propose to leverage Bond Graphs, a multi-physics modeling approach together with Graph Neural Network. We thus propose Neural Bond Graph Encoder (NBgE), a model agnostic physical-informed encoder tailored for multi-physics systems. It provides an unified framework for any multi-physics informed AI with a graph encoder readable for any deep learning model. Our experiments on two challenging multi-domain physical systems - a Direct Current Motor and the Respiratory system - demonstrate the effectiveness of our approach on a multi-variate time series forecasting task.