no code implementations • 14 Sep 2017 • Juhwan Noh, JaeHoon Kim, Seoin Back, Yousung Jung
In conventional chemisorption model, the d-band center theory (augmented sometimes with the upper edge of d-band for imporved accuarcy) plays a central role in predicting adsorption energies and catalytic activity as a function of d-band center of the solid surfaces, but it requires density functional calculations that can be quite costly for large scale screening purposes of materials.
no code implementations • 29 Feb 2024 • Shuan Chen, Yousung Jung
Despite the acknowledged capability of template-free models in exploring unseen reaction spaces compared to template-based models for retrosynthesis prediction, their ability to venture beyond established boundaries remains relatively uncharted.
1 code implementation • 15 May 2020 • Zekun Ren, Siyu Isaac Parker Tian, Juhwan Noh, Felipe Oviedo, Guangzong Xing, Jiali Li, Qiaohao Liang, Ruiming Zhu, Armin G. Aberle, Shijing Sun, Xiaonan Wang, Yi Liu, Qianxiao Li, Senthilnath Jayavelu, Kedar Hippalgaonkar, Yousung Jung, Tonio Buonassisi
Realizing general inverse design could greatly accelerate the discovery of new materials with user-defined properties.
1 code implementation • Nature Machine Intelligence 2022 • Shuan Chen, Yousung Jung
In addition to the built-in interpretability of the generalized reaction templates, the high score–accuracy correlation of the model allows users to assess the uncertainty of the machine predictions.
1 code implementation • JACS Au 2021 • Shuan Chen, Yousung Jung
Our model shows a promising 89. 5 and 99. 2% round-trip accuracy at top-1 and top-5 predictions for the USPTO-50K dataset containing 50 016 reactions.
Ranked #8 on Single-step retrosynthesis on USPTO-50k