Physics-Informed GNNs

Machine-learning electronic Hamiltonians achieve orders-of-magnitude speedups over density-functional theory, yet current models omit long-range Coulomb interactions that govern physics in polar crystals and heterostructures. We derive closed-form long-range Hamiltonian matrix elements in a nonorthogonal atomic-orbital basis through variational decomposition of the electrostatic energy, deriving a variationally consistent mapping from the electron density matrix to effective atomic charges. We implement this framework in HamGNN-LR, a dual-channel architecture combining E(3)-equivariant message passing with reciprocal-space Ewald summation. Benchmarks demonstrate that physics-based long-range corrections are essential: purely data-driven attention mechanisms fail to capture macroscopic electrostatic potentials. Benchmarks on polar ZnO slabs, CdSe/ZnS heterostructures, and GaN/AlN superlattices show two- to threefold error reductions and robust transferability to systems far beyond training sizes, eliminating the characteristic staircase artifacts that plague short-range models in the presence of built-in electric fields.

A comprehensive understanding of heat transport is essential for optimizing various mechanical and engineering applications, including 3D printing. Recent advances in machine learning, combined with physics-based models, have enabled a powerful fusion of numerical methods and data-driven algorithms. This progress is driven by the availability of limited sensor data in various engineering and scientific domains, where the cost of data collection and the inaccessibility of certain measurements are high. To this end, we present PiGRAND, a Physics-informed graph neural diffusion framework. In order to reduce the computational complexity of graph learning, an efficient graph construction procedure was developed. Our approach is inspired by the explicit Euler and implicit Crank-Nicolson methods for modeling continuous heat transport, leveraging sub-learning models to secure the accurate diffusion across graph nodes. To enhance computational performance, our approach is combined with efficient transfer learning. We evaluate PiGRAND on thermal images from 3D printing, demonstrating significant improvements in prediction accuracy and computational performance compared to traditional graph neural diffusion (GRAND) and physics-informed neural networks (PINNs). These enhancements are attributed to the incorporation of physical principles derived from the theoretical study of partial differential equations (PDEs) into the learning model. The PiGRAND code is open-sourced on GitHub: https://github.com/bu32loxa/PiGRAND

Cardiac blood flow patterns contain rich information about disease severity and clinical interventions, yet current imaging and computational methods fail to capture underlying relational structures of coherent flow features. We propose a physics-informed, latent relational framework to model cardiac vortices as interacting nodes in a graph. Our model combines a neural relational inference architecture with physics-inspired interaction energy and birth-death dynamics, yielding a latent graph sensitive to disease severity and intervention level. We first develop the method using computational fluid dynamics simulations of aortic coarctation, where learned interaction graphs reveal increasingly structured vortex interactions as vessel narrowing progresses. The resulting graph entropy exhibits a strong monotonic relationship with coarctation severity ($R^2=0.78$, Spearman $|ρ|=0.96$). We then evaluate the framework on fluid-structure interaction simulations of intracranial aneurysms using multiple geometric severity descriptors. Among these, aneurysm volume produces the most informative latent representation, with non-interaction graph entropy demonstrating a strong monotonic relationship with severity (Spearman $|ρ| = 0.91$) and generalising to several alternative morphological measures. Finally, we apply the approach to ultrasound-derived flow fields of a left ventricle under varying levels of left ventricular assist device support, where the latent graph captures the progressive loss of coherent vortex interactions under mechanical assistance, demonstrating cross-modal generalisation to imaging data. Across all datasets, latent interaction graphs and graph entropy provide interpretable markers of disease severity and intervention, linking haemodynamic organisation to clinically relevant physiological changes.

Solving the alternating current power flow equations in real time is essential for secure grid operation, yet classical Newton-Raphson solvers can be slow under stressed conditions. Existing graph neural networks for power flow are typically trained on a single system and often degrade on different systems. We present PowerModelsGAT-AI, a physics-informed graph attention network that predicts bus voltages and generator injections. The model uses bus-type-aware masking to handle different bus types and balances multiple loss terms, including a power-mismatch penalty, using learned weights. We evaluate the model on 14 benchmark systems (4 to 6,470 buses) and train a unified model on 13 of these under N-2 (two-branch outage) conditions, achieving an average normalized mean absolute error of 0.89% for voltage magnitudes and R^2 > 0.99 for voltage angles. We also show continual learning: when adapting a base model to a new 1,354-bus system, standard fine-tuning causes severe forgetting with error increases exceeding 1000% on base systems, while our experience replay and elastic weight consolidation strategy keeps error increases below 2% and in some cases improves base-system performance. Interpretability analysis shows that learned attention weights correlate with physical branch parameters (susceptance: r = 0.38; thermal limits: r = 0.22), and feature importance analysis supports that the model captures established power flow relationships.

The High-Luminosity Large Hadron Collider (HL-LHC) at CERN will produce unprecedented datasets capable of revealing fundamental properties of the universe. However, realizing its discovery potential faces a significant challenge: extracting small signal fractions from overwhelming backgrounds dominated by approximately 200 simultaneous pileup collisions. This extreme noise severely distorts the physical observables required for accurate reconstruction. To address this, we introduce the Physics-Guided Hypergraph Transformer (PhyGHT), a hybrid architecture that combines distance-aware local graph attention with global self-attention to mirror the physical topology of particle showers formed in proton-proton collisions. Crucially, we integrate a Pileup Suppression Gate (PSG), an interpretable, physics-constrained mechanism that explicitly learns to filter soft noise prior to hypergraph aggregation. To validate our approach, we release a novel simulated dataset of top-quark pair production to model extreme pileup conditions. PhyGHT outperforms state-of-the-art baselines from the ATLAS and CMS experiments in predicting the signal's energy and mass correction factors. By accurately reconstructing the top quark's invariant mass, we demonstrate how machine learning innovation and interdisciplinary collaboration can directly advance scientific discovery at the frontiers of experimental physics and enhance the HL-LHC's discovery potential. The dataset and code are available at https://github.com/rAIson-Lab/PhyGHT

Machine learning (ML) approaches have shown promising results for predicting molecular properties relevant for chemical process design. However, they are often limited by scarce experimental property data and lack thermodynamic consistency. As such, thermodynamics-informed ML, i.e., incorporating thermodynamic relations into the loss function as regularization term for training, has been proposed. We herein transfer the concept of thermodynamics-informed graph neural networks (GNNs) from the Gibbs-Duhem to the Clapeyron equation, predicting several pure component properties in a multi-task manner, namely: vapor pressure, liquid molar volume, vapor molar volume and enthalpy of vaporization. We find improved prediction accuracy of the Clapeyron-GNN compared to the single-task learning setting, and improved approximation of the Clapeyron equation compared to the purely data-driven multi-task learning setting. In fact, we observe the largest improvement in prediction accuracy for the properties with the lowest availability of data, making our model promising for practical application in data scarce scenarios of chemical engineering practice.

Accurate AC power flow (AC-PF) prediction under domain shift is critical when models trained on medium-voltage (MV) grids are deployed on high-voltage (HV) networks. Existing physics-informed graph neural network (GNN) solvers typically rely on full fine-tuning for cross-regime transfer, incurring high retraining cost and offering limited control over the stability-plasticity trade-off between target-domain adaptation and source-domain retention. We study parameter-efficient domain adaptation for physics-informed self-attention-based GNNs, encouraging Kirchhoff-consistent behavior via a physics-based loss while restricting adaptation to low-rank updates. Specifically, we apply low-rank adaptation (LoRA) to attention projections with selective unfreezing of the prediction head to regulate adaptation capacity. This design yields a controllable efficiency-accuracy trade-off for physics-constrained inverse estimation under voltage-regime shift. Across multiple grid topologies, the proposed LoRA+PHead adaptation recovers near-full fine-tuning accuracy with a target-domain RMSE gap of $2.6 \times 10^{-4}$ while reducing the number of trainable parameters by $85.46\%$. The physics-based residual remains comparable to full fine-tuning; however, relative to Full FT, LoRA+PHead reduces MV source retention by 4.7 percentage points (17.9% vs. 22.6%) under domain shift, while still enabling parameter-efficient and physically consistent AC-PF estimation.

This paper proposes a joint multi-objective optimization framework for strategic sensor placement in power systems to enhance attack detection. A novel physics-informed graph transformer network (PIGTN)-based detection model is proposed. Non-dominated sorting genetic algorithm-II (NSGA-II) jointly optimizes sensor locations and the PIGTN's detection performance, while considering practical constraints. The combinatorial space of feasible sensor placements is explored using NSGA-II, while concurrently training the proposed detector in a closed-loop setting. Compared to baseline sensor placement methods, the proposed framework consistently demonstrates robustness under sensor failures and improvements in detection performance in seven benchmark cases, including the 14, 30, IEEE-30, 39, 57, 118 and the 200 bus systems. By incorporating AC power flow constraints, the proposed PIGTN-based detection model generalizes well to unseen attacks and outperforms other graph network-based variants (topology-aware models), achieving improvements up to 37% in accuracy and 73% in detection rate, with a mean false alarms rate of 0.3%. In addition, optimized sensor layouts significantly improve the performance of power system state estimation, achieving a 61%--98% reduction in the average state error.

Physics-informed graph neural networks (PIGNNs) have emerged as fast AC power-flow solvers that can replace the classic NewtonRaphson (NR) solvers, especially when thousands of scenarios must be evaluated. However, current PIGNNs still need accuracy improvements at parity speed; in particular, the soft constraint on the physics loss is inoperative at inference, which can deter operational adoption. We address this with PIGNN-Attn-LS, combining an edge-aware attention mechanism that explicitly encodes line physics via per-edge biases to form a fully differentiable knownoperator layer inside the computation graph, with a backtracking line-search-based globalized correction operator that restores an operative decrease criterion at inference. Training and testing use a realistic High-/Medium-Voltage scenario generator, with NR used only to construct reference states. On held-out HV cases consisting of 4-32-bus grids, PIGNN-Attn-LS achieves a test RMSE of 0.00033 p.u. in voltage and 0.08 deg in angle, outperforming the PIGNN-MLP baseline by 99.5% and 87.1%, respectively. With streaming micro-batches, it delivers 2-5x faster batched inference than NR on 4-1024-bus grids.

We propose a physics-informed machine learning framework called P-DivGNN to reconstruct local stress fields at the micro-scale, in the context of multi-scale simulation given a periodic micro-structure mesh and mean, macro-scale, stress values. This method is based in representing a periodic micro-structure as a graph, combined with a message passing graph neural network. We are able to retrieve local stress field distributions, providing average stress values produced by a mean field reduced order model (ROM) or Finite Element (FE) simulation at the macro-scale. The prediction of local stress fields are of utmost importance considering fracture analysis or the definition of local fatigue criteria. Our model incorporates physical constraints during training to constraint local stress field equilibrium state and employs a periodic graph representation to enforce periodic boundary conditions. The benefits of the proposed physics-informed GNN are evaluated considering linear and non linear hyperelastic responses applied to varying geometries. In the non-linear hyperelastic case, the proposed method achieves significant computational speed-ups compared to FE simulation, making it particularly attractive for large-scale applications.