no code implementations • 16 Nov 2023 • Sirui Bi, Victor Fung, Jiaxin Zhang
This, in turn, facilitates a probabilistic interpretation of observational data for decision-making.
1 code implementation • 2 Dec 2022 • Jiaxin Zhang, Sirui Bi, Victor Fung
In the scope of "AI for Science", solving inverse problems is a longstanding challenge in materials and drug discovery, where the goal is to determine the hidden structures given a set of desirable properties.
1 code implementation • 27 Jul 2022 • Victor Fung, Shuyi Jia, Jiaxin Zhang, Sirui Bi, Junqi Yin, P. Ganesh
These methods would help identify or, in the case of generative models, even create novel crystal structures of materials with a set of specified functional properties to then be synthesized or isolated in the laboratory.
no code implementations • 14 Mar 2021 • Jiaxin Zhang, Sirui Bi, Guannan Zhang
However, the approach in Kleinegesse et al., 2020 requires a pathwise sampling path to compute the gradient of the MI lower bound with respect to the design variables, and such a pathwise sampling path is usually inaccessible for implicit models.
no code implementations • 14 Mar 2021 • Jiaxin Zhang, Sirui Bi, Guannan Zhang
However, the approach requires a sampling path to compute the pathwise gradient of the MI lower bound with respect to the design variables, and such a pathwise gradient is usually inaccessible for implicit models.
no code implementations • 28 Nov 2020 • Sirui Bi, Jiaxin Zhang, Guannan Zhang
Unlike the existing studies of DL for TO, our framework accelerates TO by learning the iterative history data and simultaneously training on the mapping between the given design and its gradient.
no code implementations • 10 Aug 2019 • Jiaxin Zhang, Xianglin Liu, Sirui Bi, Junqi Yin, Guannan Zhang, Markus Eisenbach
In this study, a robust data-driven framework based on Bayesian approaches is proposed and demonstrated on the accurate and efficient prediction of configurational energy of high entropy alloys.