arXiv:2607. 23880v1 Announce Type: cross Abstract: Nitrous oxide (N$_2$O) is the dominant ozone-depleting substance emitted in the 21st century, and the third largest contributor to anthropogenic greenhouse gases due to its high potency and long atmospheric lifetime, with more than 70% of N$_2$O emissions occurring as a result of agricultural processes.
By Freddy Yu, Jashanjeet Kaur Dhaliwal, Subhadeep Chakraborty
arXiv:2606. 19152v1 Announce Type: cross Abstract: Identifying the lowest-energy surface-adsorbate configuration is critical for modeling heterogeneous catalysis, yet exhaustive exploration with ab initio calculations is computationally prohibitive.
By Zongmin Zhang, Yuyang Lou, Bowen Zhang, Junwu Chen, Ryo Kuroki, Xuan Vu Nguyen, Edvin Fako, Lixue Cheng, Philippe Schwaller
arXiv:2604. 14562v2 Announce Type: replace Abstract: Accurate temperature field prediction in metal additive manufacturing (AM) is essential for understanding the process-structure-performance relationship.
By Hyeonsu Lee, Jihoon Jeong
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
Identifying the lowest-energy surface-adsorbate configuration is critical for modeling heterogeneous catalysis, yet exhaustive exploration with ab initio calculations is computationally prohibitive. Machine-learning force fields (MLFFs) accelerate structural relaxation but leave the search over the vast configurational space a major bottleneck, and open-loop large language model (LLM) agents lack a physics-grounded feedback mechanism to correct erroneous initial guesses.
arXiv:2607. 05736v1 Announce Type: new Abstract: Molecular property prediction often relies on isolated data modalities, where continuous 3D graph neural networks (GNNs) struggle to efficiently capture long-range topological dependencies and exact macroscopic heuristics.
By Qiwei Han, Chi Zhou, Ruobing Wang, Zheng Ma