4 papers
MolCrystalFlow: Molecular Crystal Structure Prediction via Flow Matching
Cheng Zeng, Harry W. Sullivan, Thomas Egg +8
Molecular crystal structure prediction represents a grand challenge in computational chemistry due to large sizes of constituent molecules and complex intra- and intermolecular int…
Normalizing Flow to Augmented Posterior: Conditional Density Estimation with Interpretable Dimension Reduction for High Dimensional Data
Cheng Zeng, George Michailidis, Hitoshi Iyatomi +1
The conditional density characterizes the distribution of a response variable given other predictor , and plays a key role in many statistical tasks, including classificatio…
Gradient-bridged Posterior: Bayesian Inference for Models with Implicit Functions
Cheng Zeng, Yaozhi Yang, Jason Xu +1
Many statistical problems include model parameters that are defined as the solutions to optimization sub-problems. These include classical approaches such as profile likelihood as…
Data-efficient and Interpretable Inverse Materials Design using a Disentangled Variational Autoencoder
Cheng Zeng, Zulqarnain Khan, Nathan L. Post
Inverse materials design has proven successful in accelerating novel material discovery. Many inverse materials design methods use unsupervised learning where a latent space is lea…