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
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