2 citations · 4 across the 4 of their papers we have counts for
4 papers
Grand canonical generative diffusion model for crystalline phases and grain boundaries
Bo Lei, Enze Chen, Hyuna Kwon +5
The diffusion model has emerged as a powerful tool for generating atomic structures for materials science. This work calls attention to the deficiency of current particle-based dif…
Ice phase classification made easy with score-based denoising
Hong Sun, Sebastien Hamel, Tim Hsu +3
Accurate identification of ice phases is essential for understanding various physicochemical phenomena. However, such classification for structures simulated with molecular dynamic…
Spectroscopy-Guided Discovery of Three-Dimensional Structures of Disordered Materials with Diffusion Models
Hyuna Kwon, Tim Hsu, Wenyu Sun +8
The ability to rapidly develop materials with desired properties has a transformative impact on a broad range of emerging technologies. In this work, we introduce a new framework b…
Score dynamics: scaling molecular dynamics with picoseconds timestep via conditional diffusion model
Tim Hsu, Babak Sadigh, Vasily Bulatov +1
We propose score dynamics (SD), a general framework for learning accelerated evolution operators with large timesteps from molecular-dynamics simulations. SD is centered around sco…