The ability to emulate complicated and computationally-expensive physical systems in an efficient and stable manner is a popular motivation for scientific machine learning (SciML). Stable numerical solvers tend to be computationally expensive, as they attempt to resolve small (spatial and temporal) scales that receive and dissipate spectral energy. Learned coarse-grid forecasters remove the dissipative channel, allowing unresolved frequencies to re-emerge as grid-scale noise (aliasing). In this paper, we use the Neural Discrete Equilibrium (NeurDE) method to explore stable emulation at extremely coarse grids, demonstrating physically-principled control over entropy dynamics that reinforces the physical system's dissipative mechanism. Entropically-stabilized NeurDE produces stable long-time rollouts for thousands of forecasting steps on large Reynolds number turbulent flows ($\mathrm{Re}=100{,}000$) with very coarse grids (down to $\mathbb{R}^{16\times16}$). At these very coarse grid scales, entropically-stabilized NeurDE can be more stable than even our stabilized data-generation numerical method.
We present a generalized variational approach for constructing energy-stable macroscopic partial differential equations (PDEs) directly from microscopic physical laws. Rather than fitting the PDE evolution for prescribed variables from macroscopic trajectories, we construct an extendable variational structure by adjoining auxiliary variables to seek autonomous reduced dynamics in an enlarged state space. By defining these variables as micro--macro encoders with explicit microscopic counterparts, we cast the learning problem as the sample-wise joint identification of the reduced state representation and the variational ingredients from time-discrete data, enabling systematic law-level transfer across scales. The resulting PDEs preserve frame indifference, physical constraints, and energy stability by construction, and admit a fluctuation--dissipation-consistent stochastic extension. Numerical results for the non-Newtonian hydrodynamics of polymeric fluids show that the learned models capture the viscoelastic responses induced by nonlinear and heterogeneous molecular interactions beyond empirical closures.
Bound states in the continuum (BIC) metasurfaces are typically described by geometry-specific parameters, hindering cross-geometry comparison, while ultranarrow quasi-BIC (qBIC) features are easily diluted in full-spectrum learning. Here, we map 2,015 samples from seven dielectric metasurface families onto a shared reciprocal-lattice grid. Two fixed low-order Fourier descriptors capture within-branch resonance shifts, with mean $R^2$ values of 0.871-0.999. Field-level analysis of two representative branches shows that these shifts are consistent with the Maxwell-Fourier perturbation picture. A five-channel Fourier-space backbone models the broadband spectrum. A local resonance expert uses complex Fourier coefficients to parameterize the qBIC resonance through a differentiable Fano layer. The expert reduces resonance-position mean absolute error (MAE) from 3.2 to 0.95 nm and reduces the minimum-transmission MAE by a factor of 14 on a geometry-blocked test set. The same coordinate supports spectrum-to-structure reconstruction.
We systematically investigate finite-difference (FD) derivative computation in Physics-Informed Neural Networks (PINNs) as an alternative to automatic differentiation (AD). On three benchmark PDEs we show that, with a properly calibrated step size, FD matches AD in accuracy on every problem while running faster across the full tested batch-size range and using substantially less GPU memory, and that a stochastic variant we propose outperforms AD on a stationary problem. We further show that for neural architectures with inter-sample dependencies (e.g. BatchNorm, self-attention) the standard PyTorch autograd idiom is silently incorrect; the correct per-sample alternative is computationally infeasible at PINN-relevant batch sizes, while FD provides a forward-only approximation that is empirically an order of magnitude closer to the true per-sample derivative.
Global gridded crop models (GGCMs) are crucial for projecting climate impacts on agricultural productivity and assessing associated risks to food security. However, state-of-the-art GGCMs are subject to substantial uncertainties arising from reduced representations of complex processes. Projected increases in the frequency and severity of climate extremes require more reliable agricultural yield simulations. Recent machine learning approaches trained on observational data provide alternatives to GGCMs, but remain under-constrained due to sparse observations and show poor out-of-distribution generalization. Here we introduce NeuralCrop, a differentiable hybrid GGCM that combines the strengths of an advanced process-based GGCM (LPJmL) with data-driven components. NeuralCrop is first trained to reproduce its underlying fully process-based version, before it is fine-tuned on observational flux data of physiological variables. Evaluation against held-out flux-tower observations from European wheat and US maize sites shows 32.6-45.2% reductions in mean normalized root-mean-square error for daily carbon and water fluxes. Although fine-tuned only on physiological variables, NeuralCrop improves temporal correlations with independent yield records across 71.4% of the cultivated area for European wheat and 84.0% for the US Corn Belt during 1981-2019. It performs highly competitively compared to GGCMI Phase~3 models. NeuralCrop reproduces yield anomalies more accurately across a range of soil-moisture conditions and especially for extreme drought conditions. For large-scale, long-term simulations, NeuralCrop runs nearly two orders of magnitude faster than the CPU-based LPJmL baseline model, mainly thanks to GPU acceleration. Our results highlight end-to-end hybrid crop modelling as a promising avenue for improving crop simulations and informing food security assessments under climate change.
The shear piezoelectric coefficient $e_{15}$ governs the shear-mode electromechanical coupling in piezoelectric micromachined ultrasonic transducers (PMUTs) and surface acoustic wave (SAW) devices, but measuring it typically requires destructive resonance testing on dedicated specimens. On simulated data, $e_{15}$ can instead be recovered non-destructively from sparse, noisy subsurface wavefield observations using a constrained physics-informed neural network (PINN). By building exact spatial distance functions and temporal multipliers directly into the network output, the clamped, grounded boundaries and resting initial state hold automatically, leaving the loss with only the interior equations of coupled electro-elastodynamics and the data misfit. Non-dimensional scaling brings all governing coefficients within one decade of O(1), and the setup removes the boundary and initial-condition penalty weights that soft-constraint methods must tune. In a six-way comparison (plane-strain PZT-5H, manufactured wavefield, 30 dB noise), a soft-penalty baseline with adaptive weights converges to an erroneous $e_{15}$ in four of the five runs (51.7% mean error), and fixed penalties reach an error of 0.85% only after a second-order optimization stage. The constrained formulations reach mean $e_{15}$ errors between 0.15% and 0.51% with held-out displacement errors below 1%. Within these variants, the spatial multiplier gives rapid first-order convergence, and the quadratic temporal multiplier lowers the early-time electrostatic residual by a factor of 6.8 versus a linear one. On finite-element data along one subsurface line, the full formulation recovers $e_{15}$ with 1.19% mean error at 30 dB and keeps it between 0.65% and 2.71% across a 40 to 0 dB noise sweep. Finally, training on displacements alone still recovers $e_{15}$ with mean errors of 0.45% on finite-element and 1.64% on manufactured data.
While Physics-Informed Neural Networks offer a promising framework for solving partial differential equations, the standard $L^2$ loss formulation is fundamentally insufficient when applied to the Bhatnagar-Gross-Krook (BGK) model. Specifically, simply minimizing the standard loss does not guarantee accurate predictions of the macroscopic moments, causing the approximate solutions to fail in capturing the true physical solution. To overcome this limitation, we introduce a velocity-weighted $L^2$ loss function designed to effectively penalize errors in the high-velocity regions. By establishing a stability estimate for the proposed approach, we shows that minimizing the proposed weighted loss guarantees the convergence of the approximate solution. Also, numerical experiments demonstrate that employing this weighted PINN loss leads to superior accuracy and robustness across various benchmarks compared to the standard approach.
Machine-learned interatomic potentials (MLIPs) are deployed for high-throughput materials screening without formal reliability guarantees. We show that a single MLIP used as a stability filter misses 93% of density functional theory (DFT)-stable materials (recall 0.07) on a 25,000-material benchmark. Proof-Carrying Materials (PCM) closes this gap through three stages: adversarial falsification across compositional space, bootstrap envelope refinement with 95% confidence intervals, and Lean 4 formal certification. Auditing CHGNet, TensorNet and MACE reveals architecture-specific blind spots with near-zero pairwise error correlations (r <= 0.13; n = 5,000), confirmed by independent Quantum ESPRESSO validation (20/20 converged; median DFT/CHGNet force ratio 12x). A risk model trained on PCM-discovered features predicts failures on unseen materials (AUC-ROC = 0.938 +/- 0.004) and transfers across architectures (cross-MLIP AUC-ROC ~ 0.70; feature importance r = 0.877). In a thermoelectric screening case study, PCM-audited protocols discover 62 additional stable materials missed by single-MLIP screening - a 25% improvement in discovery yield.
We introduce machine learning models that accurately predict the electron density, the central variable of density functional theory. They are built on Transformer-inspired architectures, which require little computation per parameter and can therefore be enlarged at low cost. The proposed models, SwinUNETR-V2 and its attention-free counterpart NeXtUNETR, achieve state-of-the-art accuracy on QM9, with normalized mean absolute errors in the density averaging 0.075% and 0.046%, respectively. The predicted densities are accurate enough to bypass the self-consistent iteration: a single Kohn-Sham step reproduces the self-consistent electronic structure. For NeXtUNETR, the median errors are 0.036 meV in the total energy, 0.65 meV/angstrom in the forces and 1.8 meV in the HOMO-LUMO gap. The forces not only recover the self-consistent minima in geometry optimization but also successfully drive ab initio molecular dynamics. Fine-tuned on small datasets, both networks also transfer accurately to systems containing elements absent from QM9 or larger than its molecules.
Using machine learning, we identify a second transition in polymer chain stretching driven by planar elongational flow, beyond the well-known coil-stretch transition. We achieve this by developing a conditional extension of Universal and Identifiable Dissipative Dynamics (UIDD) that jointly learns reduced stochastic dynamics from microscopic trajectories across flow strengths and yields the corresponding stationary nonequilibrium free energy landscapes. As the flow strength increases, the evolving landscape exhibits the expected coil-stretch transition, and then a previously unrecognized dynamical transition. In the latter, the stretched states persist, but the distribution along a folding coordinate becomes bimodal when conditioned on small end-to-end separation. Large-deviation analysis of a simplified analytical chain model reproduces both transitions and shows that they are phase transitions in the long-chain limit. Single-molecule DNA experiments provide qualitative support for the dynamical transition through the predicted reversal of the folding response.
Accurately predicting the transport properties of liquid electrolytes is critical for next-generation battery design and requires force fields that are both quantum-mechanically accurate and fast enough for long-timescale simulation. Recent large-scale pretrained machine learning interatomic potentials (MLIPs) approach density-functional-theory accuracy, but remain too slow to access the necessary timescales to converge transport properties. We provide a knowledge distillation procedure to transfer the accuracy of a large-scale "teacher" MLIP into fast, system-specific "students", without any additional ab initio data. Our distilled models run ~40x faster, reproduce teacher-predicted structural observables, and produce stable 20 ns trajectories in days, rather than the months the teacher would require. Across a diverse set of sodium- and lithium-ion electrolytes, student-predicted self-diffusivities, ionic conductivities, and shear viscosities track experiment and outperform classical force-field predictions, establishing distillation as a practical route to accurate, long-timescale simulations necessary for high-throughput electrolyte screening.
We develop point-group equivariant neural networks for learning local mappings used in dynamical simulations of lattice systems. The same network acts on a finite neighborhood around each site, respecting lattice translations through shared parameters. The local configuration is decomposed into features that transform according to irreducible representations of the point group, and hidden features retain this organization throughout the network. Equivariant linear maps and symmetry-allowed tensor products then learn nonlinear spatial correlations while preserving the required transformation laws. This approach avoids constructing a fixed set of hand-crafted invariant descriptors, whose selection requires choices about which local correlations to retain. It also allows the complexity of the learned mapping to grow without enlarging its spatial cutoff. We demonstrate the construction by learning the forces governing adiabatic dynamics in the square-lattice Holstein model. Comparisons with exact diagonalization test the accuracy of the predicted forces and the evolution of spatial correlations. Force evaluation scales linearly with system size, allowing the trained model to simulate charge-density-wave ordering on large lattices. These simulations reproduce anomalously slow coarsening of the charge-density-wave domains, illustrating the use of the learned local mapping for collective dynamics.
We introduce NEOPIC, a framework for learning the field operator in particle-based methods applied to kinetic plasma simulations. Its key novelty is a neural operator that acts directly on the empirical measure of the particles, rather than on a grid, and is evaluated at the particle positions. No mesh or tree is needed and, unlike grid-based neural operators, no deposition onto a mesh takes place, so the particle noise that dominates the inputs of particle simulations is not aliased. Since it replaces only the field solve, it serves as a plug-and-play field solver for particle-based methods: it can be trained on data from particle-in-cell, particle-in-Fourier or tree codes, and combined with any time integrator, including implicit schemes. We prove that the discrete evaluation coincides with the continuous operator at any number of particles (representation equivalence) and derive an error analysis that separates sampling, learning and time-stepping errors: up to the learning error, NEOPIC has the error structure of standard Monte Carlo particle methods. We show that the particle noise in the training data acts as an implicit regularizer, which gives guidance on the number of training particles in relation to the particle numbers used at inference. A complexity analysis shows that NEOPIC is an $O(N_p)$ method whose constants are set by the architecture alone, independently of any mesh or tree. Numerical experiments on electrostatic benchmarks in two and three dimensions, including Landau damping, two-stream and bump-on-tail instabilities, a cyclotron mini-app and a Penning trap, confirm the theoretical findings. A single model trained on several mini-apps generated by different reference methods captures all of them and remains stable up to twice the training time window, which points towards foundation models for fields in particle-based methods.
PhysicsNeMo-Mesh is the mesh module of the open-source PhysicsNeMo library. It provides mesh processing similar to PyVista, but on the GPU, in batches, and inside PyTorch's automatic differentiation. Like xarray for unstructured meshes, it attaches semantics to data: fields on points, cells, and whole meshes have names and shapes, and a simulation case keeps the complete PDE problem specification, including boundary conditions and their prescribed values. It addresses three problems that plague machine learning for physical simulation. First, GPU utilization is bottlenecked by I/O, because samples are very large relative to the compute per forward pass. Second, because traditional preprocessing is expensive, it is necessarily done once, during curation, rather than differently for each model and workflow at the point of use. Finally, advanced equivariant and mesh-native architectures require information that curation ordinarily discards. Fast GPU mesh processing makes it practical to preprocess at the point of use: on one GB200 GPU, mesh operations run $6.2\text{--}1{,}068\times$ faster than VTK with 72 threads, and loading a whole case is $8.0\text{--}88\times$ faster than reading its VTK files ($8.0\times$ when both read the same fields). Overlapped with training, this preprocessing costs $2.1\%$ of throughput for a $127\,\text{ms}$ Transolver step. So one dataset serves many models and workflows: in PhysicsNeMo's public recipe, one stored DrivAerML dataset feeds Transolver, GeoTransolver, and GLOBE. PhysicsNeMo-Mesh combines the speed of an intermediate array store with the flexibility of an archival format such as VTK. When shapes and wall conditions both vary, per-boundary conditions cut a heat-conduction error from $87\%$ to $6\text{--}9\%$. And by keeping field ranks and named boundaries, it retains the semantic structure that next-generation architectures will need.
Relations compose through the entity they share - Alice is Bob's mother and Bob is Carol's father, so Alice is Carol's grandmother - and the order matters, since a father's mother is not a mother's father; verifying a composed relation means closing the loop. We show that if each entity's coordinate frame may be rotated independently (per-entity frame freedom), three things follow. In the pure-gauge sector, relations that share no cycle cannot interact at all. The only gauge-invariant score of a triangle is a class function of its holonomy $H = T_{ij} T_{jk} T_{ki}$ - a Wilson loop. And the only equivariant update of an edge is $U = Ψ(H)\, T_{ij}$ with $Ψ$ conjugation-equivariant. Edge attention by Wilson loops is therefore not one design among many but the unique form the symmetry permits. Three communities hold pieces of this form: the commuting-operator embeddings of knowledge graphs are its abelian (commuting) sector; AlphaFold's triangle update and the Edge Transformer have its shape - an edge updated through the third vertex - without its constraints; and lattice QCD builds it equivariantly on lattices. We instantiate the equivariant sub-family on general relational graphs as holonomy attention. With no training and composition alone, it infers unobserved $S_4$ relations on sparse graphs at 0.88 with a fifth of the edges corrupted, at or slightly below specialist synchronization algorithms, where every commutative architecture is capped at 0.083; its holonomy score flags corrupted triangles at AUC 0.99 where commuting scores are capped at 0.76 by a second selection rule, and it separates clusters without labels.