2604.00069
2026-04-02
cs.LG
cond-mat.mtrl-sci
cs.AI
57%
Perspective: Towards sustainable exploration of chemical spaces with machine learning
视角:利用机器学习实现可持续的化学空间探索
Leonardo Medrano Sandonas, David Balcells, Anton Bochkarev, Jacqueline M. Cole, Volker L. Deringer, Werner Dobrautz, Adrian Ehrenhofer, Thorben Frank, Pascal Friederich, Rico Friedrich, Janine George, Luca Ghiringhelli, Alejandra Hinostroza Caldas, Veronika Juraskova, Hannes Kneiding, Yury Lysogorskiy, Johannes T. Margraf, Hanna Türk, Anatole von Lilienfeld, Milica Todorović, Alexandre Tkatchenko, Mariana Rossi, Gianaurelio Cuniberti
专题命中
其他自动驾驶
:self-driving(abstract);分类 cs.AI
AI总结
本文探讨了利用机器学习在化学空间中实现可持续探索的关键挑战与策略,包括通用机器学习模型、多保真度方法和物理约束整合,以提升效率和资源利用率。