Publications

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Chemistry-Inspired Diffusion with Non-Differentiable Guidance

Published in ICLR'25, 2025

This paper is about leveraging domain knowledge from quantum chemistry as a non-differentiable oracle to guide an unconditional diffusion model in generating more stable 3D molecular structures.

Recommended citation: Shen, Y.*; Zhang, C.*; Fu, S.*; Zhou, C.; Washburn, N.; Póczos, B. Chemistry-Inspired Diffusion with Non-Differentiable Guidance. The Thirteenth International Conference on Learning Representations. ICLR, 2025. 🔗
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Yttrium–Sodium Halides as Promising Solid-State Electrolytes with High Ionic Conductivity and Stability for Na-Ion Batteries

Published in The Journal of Physical Chemistry Letters, 2020

This paper is about demonstrating a type of Yttrium–Sodium Halide-based materials as promising solid-state electrolytes for Na-ion batteries.

Recommended citation: Qie, Y.; Wang, S.; Fu, S.; Xie, H.; Sun, Q.; Jena, P. Yttrium–Sodium Halides as Promising Solid-State Electrolytes with High Ionic Conductivity and Stability for Na-Ion Batteries. J. Phys. Chem. Lett. 2020, 11 (9), 3376–3383. 🔗
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