Zobrazeno 1 - 10
of 1 649
pro vyhledávání: '"Sun Lixin"'
Autor:
Yang, Han, Hu, Chenxi, Zhou, Yichi, Liu, Xixian, Shi, Yu, Li, Jielan, Li, Guanzhi, Chen, Zekun, Chen, Shuizhou, Zeni, Claudio, Horton, Matthew, Pinsler, Robert, Fowler, Andrew, Zügner, Daniel, Xie, Tian, Smith, Jake, Sun, Lixin, Wang, Qian, Kong, Lingyu, Liu, Chang, Hao, Hongxia, Lu, Ziheng
Accurate and fast prediction of materials properties is central to the digital transformation of materials design. However, the vast design space and diverse operating conditions pose significant challenges for accurately modeling arbitrary material
Externí odkaz:
http://arxiv.org/abs/2405.04967
Autor:
Goodwin, Zachary A. H., Wenny, Malia B., Yang, Julia H., Cepellotti, Andrea, Ding, Jingxuan, Bystrom, Kyle, Duschatko, Blake R., Johansson, Anders, Sun, Lixin, Batzner, Simon, Musaelian, Albert, Mason, Jarad A., Kozinsky, Boris, Molinari, Nicola
Ionic liquids (ILs) are an exciting class of electrolytes finding applications in many areas from energy storage to solvents, where they have been touted as ``designer solvents'' as they can be mixed to precisely tailor the physiochemical properties.
Externí odkaz:
http://arxiv.org/abs/2403.01980
Autor:
Zeni, Claudio, Pinsler, Robert, Zügner, Daniel, Fowler, Andrew, Horton, Matthew, Fu, Xiang, Shysheya, Sasha, Crabbé, Jonathan, Sun, Lixin, Smith, Jake, Nguyen, Bichlien, Schulz, Hannes, Lewis, Sarah, Huang, Chin-Wei, Lu, Ziheng, Zhou, Yichi, Yang, Han, Hao, Hongxia, Li, Jielan, Tomioka, Ryota, Xie, Tian
The design of functional materials with desired properties is essential in driving technological advances in areas like energy storage, catalysis, and carbon capture. Generative models provide a new paradigm for materials design by directly generatin
Externí odkaz:
http://arxiv.org/abs/2312.03687
Autor:
Kong, Lingyu, Li, Jielan, Sun, Lixin, Yang, Han, Hao, Hongxia, Chen, Chi, Artrith, Nongnuch, Torres, Jose Antonio Garrido, Lu, Ziheng, Zhou, Yichi
Large-scale first principles molecular dynamics are crucial for simulating complex processes in chemical, biomedical, and materials sciences. However, the unfavorable time complexity with respect to system sizes leads to prohibitive computational cos
Externí odkaz:
http://arxiv.org/abs/2311.08177
Metal surfaces have long been known to reconstruct, significantly influencing their structural and catalytic properties. Many key mechanistic aspects of these subtle transformations remain poorly understood due to limitations of previous simulation a
Externí odkaz:
http://arxiv.org/abs/2308.07311
AI for science (AI4S) is an emerging research field that aims to enhance the accuracy and speed of scientific computing tasks using machine learning methods. Traditional AI benchmarking methods struggle to adapt to the unique challenges posed by AI4S
Externí odkaz:
http://arxiv.org/abs/2308.05999
Autor:
Owen, Cameron J., Torrisi, Steven B., Xie, Yu, Batzner, Simon, Bystrom, Kyle, Coulter, Jennifer, Musaelian, Albert, Sun, Lixin, Kozinsky, Boris
This work examines challenges associated with the accuracy of machine-learned force fields (MLFFs) for bulk solid and liquid phases of d-block elements. In exhaustive detail, we contrast the performance of force, energy, and stress predictions across
Externí odkaz:
http://arxiv.org/abs/2302.12993
Publikováno v:
Zeitschrift für Kristallographie - New Crystal Structures, Vol 239, Iss 4, Pp 763-765 (2024)
C26H22BrN3O3, monoclinic, P21/c (no. 14), a = 17.7467(15) Å, b = 10.7974(8) Å, c = 11.9136(8) Å, β = 96.084°, V = 2270.0(3) Å3, Z = 4, Rgt (F) = 0.0375, wRref (F 2) = 0.1205, T = 293 K.
Externí odkaz:
https://doaj.org/article/e59d6c09966846c59aa4c562aa288919
Machine-to-Machine (M2M) communication is crucial in developing Internet of Things (IoT). As it is well known that cellular networks have been considered as the primary infrastructure for M2M communications, there are several key issues to be address
Externí odkaz:
http://arxiv.org/abs/2212.14234
Accessing structures of molecules, crystals, and complex interfaces with atomic level details is vital to the understanding and engineering of materials, chemical reactions, and biochemical processes. Currently, determination of accurate atomic posit
Externí odkaz:
http://arxiv.org/abs/2205.04724