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stat.ML2025
Accelerating Hamiltonian Monte Carlo for Bayesian Inference in Neural Networks and Neural Operators
Ponkrshnan Thiagarajan, Tamer A. Zaki, Michael D. Shields
Hamiltonian Monte Carlo (HMC) is a powerful and accurate method to sample from the posterior distribution in Bayesian inference. However, HMC techniques are computationally demandi…
cond-mat.mtrl-sci2025★ 3 cited
Surprisingly High Redundancy in Electronic Structure Data Across Materials Explained by Low Intrinsic Dimensionality
Sazzad Hossain, Ponkrshnan Thiagarajan, Shashank Pathrudkar +4
Machine learning (ML) models for electronic structure typically rely on large datasets generated by computationally expensive Kohn-Sham density functional theory calculations, as i…