Neural Symbolic Regression (NSR) uses neural networks as functional preconditioners to learn smooth, noise‑robust approximations of target functions in an interaction‑aware nonlinear feature space. A subsequent LASSO step extracts sparse, interpretable closed‑form expressions, while distributed hyperparameter optimization with Ray Tune and ASHA scheduling improves predictive accuracy and symbolic fidelity. Experiments on the Nguyen benchmark demonstrate that NSR outperforms SINDy and untuned neural baselines in RMSE, noise robustness, and out‑of‑distribution generalization, with ablation studies highlighting the importance of feature interactions, neural depth, and tuning strategies.
By Ravi Kumar U, Sumitra S
arXiv:2603. 11249v4 Announce Type: replace Abstract: Accurate prediction of phase equilibria remains a central challenge in chemical engineering.
By Karim K. Ben Hicham, Moreno Ascani, Jan G. Rittig, Alexander Mitsos
arXiv:2607. 09582v1 Announce Type: cross Abstract: We present a physics-constrained machine learning framework for accelerating the direct numerical simulation (DNS) of turbulent reacting flows.
By Okezzi Ukorigho, Opeoluwa Owoyele
arXiv:2607. 28079v1 Announce Type: new Abstract: Chemical property prediction plays a critical role in accelerating scientific discovery in chemistry, materials science, and drug development.
By Tianyou Bai, Huan Wang, Mingchen Gao, Fangyue Lin, Pinze Ren, Zhenlin Zhao, Siming Dong
arXiv:2606. 30961v1 Announce Type: cross Abstract: Advances in deep learning architectures and representations have enabled ML-driven chemical property prediction, but state-of-the-art (SOTA) models have remained largely confined to independent codebases and lack support for diverse chemical species.
By Jacob W. Toney, Samir Darouich, Yiran Wang, Aaron G. Garrison, Johannes K\"astner, Heather J. Kulik
The paper introduces a neural‑network based local‑box chemical kinetics solver for exoplanet atmospheres, employing a residual flow‑map architecture. It achieves microsecond‑scale inference with percent‑level accuracy across a wide range of temperatures, pressures, time steps, and compositional variations, outperforming other machine‑learning models and handling the extreme stiffness of atmospheric chemistry. The surrogate model offers a flexible, efficient alternative to classical solvers for state‑to‑state flow‑map problems in numerical simulations.
By Isaac Malsky, Xi Zhang, Tiffany Kataria, Matthew Graham, Ziyu Huang, Boris Bonev, Shang-Min Tsai, Elspeth K. H. Lee
arXiv:2608. 02628v1 Announce Type: cross Abstract: Symbolic regression (SR) is the task of discovering underlying patterns from data and representing them using mathematical expressions.
By Yusong Deng, Yanjie Li, Weijun Li
arXiv:2606. 14729v1 Announce Type: cross Abstract: Turbulent combustion simulations are crucial for many scientific and engineering systems.
By Nicolas J. Tricard, Benjamin C. Koenig, Sili Deng
arXiv:2607. 20778v1 Announce Type: new Abstract: Weather forecasting foundation models (FMs) are increasingly fine-tuned to predict air quality, offering fast global pollution forecasts at lower computational cost than conventional chemical transport models.
By Jason Y. Hu, Ivan Higuera-Mendieta, Patrick Obin Sturm, Makoto M. Kelp
arXiv:2602. 23561v2 Announce Type: replace-cross Abstract: Symbolic regression (SR) has gained recent traction in AI-driven scientific discovery for learning closed-form physical laws.
By Somjit Roy, Pritam Dey, Bani K. Mallick
arXiv:2509.21624v4 Announce Type: replace
Abstract: Molecular Hessians, the second derivatives of the potential energy, are fundamental to many workflows in computational chemistry. Usually, accurate...
By Andreas Burger, Luca Thiede, Nikolaj R{\o}nne, Varinia Bernales, Nandita Vijaykumar, Tejs Vegge, Arghya Bhowmik, Alan Aspuru-Guzik
The paper presents a probabilistic symbolic regression framework that models mathematical expressions as ensembles of symbolic trees, using a regularizing prior to control complexity and an Occam’s window-based posterior to capture uncertainty across plausible models. It provides theoretical guarantees on posterior concentration, including near‑parametric rates when an exact finite formula exists and oracle results under misspecification. Empirical results show the method outperforms state‑of‑the‑art competitors in predictive accuracy, symbolic complexity, and structural recovery on benchmark scientific equations and a materials discovery task.
By Somjit Roy, Pritam Dey, Bani K. Mallick, Debdeep Pati