2 papers
cs.LG2025
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…
cond-mat.mtrl-sci2024
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…