Zobrazeno 1 - 10
of 270
pro vyhledávání: '"ZHENG Shuxin"'
The accurate prediction of geometric state evolution in complex systems is critical for advancing scientific domains such as quantum chemistry and material modeling. Traditional experimental and computational methods face challenges in terms of envir
Externí odkaz:
http://arxiv.org/abs/2410.24220
Molecular modeling, a central topic in quantum mechanics, aims to accurately calculate the properties and simulate the behaviors of molecular systems. The molecular model is governed by physical laws, which impose geometric constraints such as invari
Externí odkaz:
http://arxiv.org/abs/2406.16853
Large language models (LLMs) have demonstrated impressive performance on many tasks. However, to achieve optimal performance, specially designed prompting methods are still needed. These methods either rely on task-specific few-shot examples that req
Externí odkaz:
http://arxiv.org/abs/2402.18252
Autor:
He, Jiyan, Feng, Weitao, Min, Yaosen, Yi, Jingwei, Tang, Kunsheng, Li, Shuai, Zhang, Jie, Chen, Kejiang, Zhou, Wenbo, Xie, Xing, Zhang, Weiming, Yu, Nenghai, Zheng, Shuxin
The expanding application of Artificial Intelligence (AI) in scientific fields presents unprecedented opportunities for discovery and innovation. However, this growth is not without risks. AI models in science, if misused, can amplify risks like crea
Externí odkaz:
http://arxiv.org/abs/2312.06632
Autor:
Zheng, Yiwen, Thakolkaran, Prakash, Biswal, Agni K., Smith, Jake A., Lu, Ziheng, Zheng, Shuxin, Nguyen, Bichlien H., Kumar, Siddhant, Vashisth, Aniruddh
Vitrimer is a new, exciting class of sustainable polymers with the ability to heal due to their dynamic covalent adaptive network that can go through associative rearrangement reactions. However, a limited choice of constituent molecules restricts th
Externí odkaz:
http://arxiv.org/abs/2312.03690
Autor:
Zhang, He, Liu, Siyuan, You, Jiacheng, Liu, Chang, Zheng, Shuxin, Lu, Ziheng, Wang, Tong, Zheng, Nanning, Shao, Bin
Orbital-free density functional theory (OFDFT) is a quantum chemistry formulation that has a lower cost scaling than the prevailing Kohn-Sham DFT, which is increasingly desired for contemporary molecular research. However, its accuracy is limited by
Externí odkaz:
http://arxiv.org/abs/2309.16578
Autor:
Zheng, Shuxin, He, Jiyan, Liu, Chang, Shi, Yu, Lu, Ziheng, Feng, Weitao, Ju, Fusong, Wang, Jiaxi, Zhu, Jianwei, Min, Yaosen, Zhang, He, Tang, Shidi, Hao, Hongxia, Jin, Peiran, Chen, Chi, Noé, Frank, Liu, Haiguang, Liu, Tie-Yan
Advances in deep learning have greatly improved structure prediction of molecules. However, many macroscopic observations that are important for real-world applications are not functions of a single molecular structure, but rather determined from the
Externí odkaz:
http://arxiv.org/abs/2306.05445
Image rescaling is a commonly used bidirectional operation, which first downscales high-resolution images to fit various display screens or to be storage- and bandwidth-friendly, and afterward upscales the corresponding low-resolution images to recov
Externí odkaz:
http://arxiv.org/abs/2210.04188
Unlike vision and language data which usually has a unique format, molecules can naturally be characterized using different chemical formulations. One can view a molecule as a 2D graph or define it as a collection of atoms located in a 3D space. For
Externí odkaz:
http://arxiv.org/abs/2210.01765
Autor:
Min, Yaosen, Wei, Ye, Wang, Peizhuo, Wang, Xiaoting, Li, Han, Wu, Nian, Bauer, Stefan, Zheng, Shuxin, Shi, Yu, Wang, Yingheng, Wu, Ji, Zhao, Dan, Zeng, Jianyang
Accurate prediction of protein-ligand binding affinities is an essential challenge in structure-based drug design. Despite recent advances in data-driven methods for affinity prediction, their accuracy is still limited, partially because they only ta
Externí odkaz:
http://arxiv.org/abs/2208.10230