He Wang

He Wang, Liang Zeng

Automated algorithm discovery in scientific computing faces fundamental challenges: vast design spaces with expensive evaluations, domain-specific physical constraints requiring expert knowledge, and the necessity for interpretable solutions that scientists can validate and understand. We present the Evo-MCTS (Evolutionary Monte Carlo Tree Search) framework, integrating large language models (LLMs) with tree-structured evolutionary search for interpretable algorithm discovery. Evo-MCTS combines reflective code synthesis leveraging LLM domain knowledge, multi-scale evolutionary operations on structured code representations, and interpretable algorithmic pathways emerging from tree-guided exploration. When applied to gravitational wave detection-a challenging domain with continuous parameter spaces and strict physical constraints-Evo-MCTS achieves 20.2% improvement over domain-specific methods and 59.1% over LLM-based optimization frameworks. This improvement arises from its ability to consistently converge toward interpretable algorithmic structures that integrate multiple functional components. Our domain-agnostic architecture establishes a generalizable methodology for automated algorithm discovery in scientific computing, where algorithmic transparency and physical validity are as essential as performance optimization.

Siyuan Shen, Yang Yin, Tianjia Shao et al.

This paper provides a new avenue for exploiting deep neural networks to improve physics-based simulation. Specifically, we integrate the classic Lagrangian mechanics with a deep autoencoder to accelerate elastic simulation of deformable solids. Due to the inertia effect, the dynamic equilibrium cannot be established without evaluating the second-order derivatives of the deep autoencoder network. This is beyond the capability of off-the-shelf automatic differentiation packages and algorithms, which mainly focus on the gradient evaluation. Solving the nonlinear force equilibrium is even more challenging if the standard Newton's method is to be used. This is because we need to compute a third-order derivative of the network to obtain the variational Hessian. We attack those difficulties by exploiting complex-step finite difference, coupled with reverse automatic differentiation. This strategy allows us to enjoy the convenience and accuracy of complex-step finite difference and in the meantime, to deploy complex-value perturbations as collectively as possible to save excessive network passes. With a GPU-based implementation, we are able to wield deep autoencoders (e.g., $10+$ layers) with a relatively high-dimension latent space in real-time. Along this pipeline, we also design a sampling network and a weighting network to enable \emph{weight-varying} Cubature integration in order to incorporate nonlinearity in the model reduction. We believe this work will inspire and benefit future research efforts in nonlinearly reduced physical simulation problems.

Jan Hajer, Ying-Ying Li, Tao Liu et al.

Novelty detection is the machine learning task to recognize data, which belong to an unknown pattern. Complementary to supervised learning, it allows to analyze data model-independently. We demonstrate the potential role of novelty detection in collider physics, using autoencoder-based deep neural network. Explicitly, we develop a set of density-based novelty evaluators, which are sensitive to the clustering of unknown-pattern testing data or new-physics signal events, for the design of detection algorithms. We also explore the influence of the known-pattern data fluctuations, arising from non-signal regions, on detection sensitivity. Strategies to address it are proposed. The algorithms are applied to detecting fermionic di-top partner and resonant di-top productions at LHC, and exotic Higgs decays of two specific modes at a $e^+e^-$ future collider. With parton-level analysis, we conclude that potentially the new-physics benchmarks can be recognized with high efficiency.