machine learning engineers in scientific computing

Abstract: We develop and compare enhanced neural-network solvers for one-dimensional ground-state profiles, which are solutions of $$ Q^{\prime\prime}=bQ-γQ^{p},\quad Q>0,\quad p>1, \quad b, γ>0, $$ the stationary profile equation for the nonlinear Schrödinger, generalized Korteweg-de Vries, and nonlinear Klein-Gordon equations. Its explicit sech-type solutions serve as exact reference for error computation and benchmark hyperparameter selection. We improve on the standard Adam-trained physics-informed neural network (PINN) baseline by introducing higher-order optimization via Gauss-Newton/Levenberg-Marquardt and L-BFGS refinements, as well as Fourier-feature PINNs, and constrained Deep Ritz (DR) formulations. In DR approaches we introduce two new neural-network formulations, which implement two classical variational characterizations: a Nehari-constrained Deep Ritz method, in which the height is learned by projecting onto the Nehari/Pokhozhaev manifold, and a Weinstein Deep Ritz method, in which a normalized profile minimizes the Weinstein quotient. The Deep Ritz formulations perform best overall, in particular, the Weinstein variant gives the best error-runtime balance. The neural-network based solvers remain less accurate and efficient than classical Petviashvili iteration in 1D, however, the current study provides a proof of concept: the mesh-free formulation, non-reliance on exact profiles or the related features make them promising in higher dimensions and for more complicated nonlinearities and dispersive operators.

Abstract: Evaluating AI agents on scientific research tasks is constrained by the time and resources required for the underlying experiments or calculations. In computational materials research, repeating the same expensive simulations across agents and trials can make evaluation impractical. We introduce CompMat-Bench, a benchmark of 94 tasks derived from recently published computational materials studies, each asking agents to complete a step toward achieving the study's scientific goal. We reproduce the research steps in advance and assess agents on preparing inputs and analyzing outputs for expensive simulations, so expensive simulations can be avoided during evaluation. The reproduced inputs and results serve as ground truth for grading agents with fixed rules, without an LLM judge. The benchmark supports four evaluation conditions: single tasks and workflows composed of related tasks, each with full or reduced methodological guidance. With full guidance on single tasks, agents based on three LLMs demonstrate the ability to complete individual materials research steps, with pass rates of 66.0-90.4% across 94 tasks. Both longer workflows and reduced guidance can limit agent performance, but in different ways for different agents: they lower the pass rates of the weaker agents, whereas the strongest agent falls only when a long workflow is combined with reduced guidance. Failure analysis attributes most failures to scientific errors rather than to errors in software usage. CompMat-Bench provides a basis for comparing agents on the steps of real materials research and for analyzing agent failure modes.

Abstract: Many self-supervised methods for training foundation models at the Large Hadron Collider (LHC) rely on data augmentations to encourage the model to embed events into a representation space invariant to certain physical or detector symmetries. A common challenge arises from the large freedom in choosing a proper set of augmentations on which downstream performance depends. The implementation of augmentations involves either modifying existing events, potentially breaking the event fidelity, or simulating more event variants, which is computationally intensive. In this work, we present a data-driven method of pairing events by their similarity via the energy mover's distance (EMD), which measures how similar two events are in terms of the work required to transform one into the other. With this approach, distinct events are sampled and matched by their similarity to serve as views for learning invariance, keeping the physics content of each event intact without handcrafted distortions. We demonstrate this augmentation-free pairing method by pre-training on QCD jets via self-distillation and show that it can yield semantic jet embeddings with downstream discrimination power comparable to or better than an augmentation-based baseline.