16 citations · 39 across the 4 of their papers we have counts for
4 papers
HyperDiffusionFields (HyDiF): Diffusion-Guided Hypernetworks for Learning Implicit Molecular Neural Fields
Sudarshan Babu, Phillip Lo, Xiao Zhang +5
We introduce HyperDiffusionFields (HyDiF), a framework that models 3D molecular conformers as continuous fields rather than discrete atomic coordinates or graphs. At the core of ou…
Impact of Data Bias on Machine Learning for Crystal Compound Synthesizability Predictions
Ali Davariashtiyani, Busheng Wang, Samad Hajinazar +2
Machine learning models are susceptible to being misled by biases in training data that emphasize incidental correlations over the intended learning task. In this study, we demonst…
Understanding the role of anharmonic phonons in diffusion of bcc metal
Seyyedfaridodin Fattahpour, Ali Davariashtiyani, Sara Kadkhodaei
Diffusion in high-temperature bcc phase of IIIB-IVB metals such as Zr, Ti, and their alloys is observed to be orders of magnitude higher than bcc metals of group VB-VIB, including…
Phonon-assisted diffusion in bcc phase of titanium and zirconium from first-principles
Sara Kadkhodaei, Ali Davariashtiyani
Diffusion is the underlying mechanism for many complicated materials phenomena, and understanding it is basic to the discovery of novel materials with desired physical and mechanic…