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Myung Won Lee

Publications and source records attributed to Myung Won Lee.

2 recordsLinked to original sources

Divide, Interact, Sample: The Two-System Paradigm

Mean-field, ensemble-chain, and adaptive samplers have historically been viewed as distinct approaches to Monte Carlo sampling. In this paper, we present a unifying {two-system} framework that brings all three under one roof. In our approach, an ensemble of particles is split into two interacting subsystems that propose updates for each other in a symmetric, alternating fashion. For the memoryless two-system samplers, this cross-system interaction ensures that the finite ensemble has $ρ^{\otimes 2N}$ as its invariant distribution; for finite-adaptive variants, exact stationarity applies after the adaptation phase is frozen. The two-system construction reveals that ensemble-chain samplers can be interpreted as finite-$N$ approximations to an ideal mean-field sampler; conversely, it provides a principled recipe for discretizing mean-field Langevin dynamics into tractable parallel MCMC algorithms. The framework also connects naturally to adaptive single-chain methods: by replacing particle-based statistics with time-averaged statistics from a single chain, one recovers analogous adaptive dynamics in the long-time limit without requiring a large ensemble. We derive novel two-system versions of both overdamped and underdamped Langevin MCMC samplers within this paradigm. Across synthetic benchmarks and real-world posterior inference tasks, these two-system samplers -- which use a single BCSS-2 integrator step per Metropolis--Hastings accept/reject, in contrast to the long-trajectory style of HMC/NUTS -- exhibit substantial performance gains over No-U-Turn Sampler baselines, achieving higher effective sample sizes per gradient evaluation and markedly higher wall-clock throughput. On higher-dimensional posteriors, the adaptive MAKLA-BCSS-2 methods remain stable and achieve substantially better per-gradient efficiency and wall-clock throughput than the NUTS variants in our benchmark suite.

stat.CO↗

Electronic Quantum Monte Carlo Calculations of Atomic Forces, Vibrations, and Anharmonicities

Atomic forces are calculated for first-row monohydrides and carbon monoxide within electronic quantum Monte Carlo (QMC). Accurate and efficient forces are achieved by using an improved method for moving variational parameters in variational QMC. Newton's method with singular value decomposition (SVD) is combined with steepest descent (SD) updates along directions rejected by the SVD, after initial SD steps. Dissociation energies in variational and diffusion QMC agree well with experiment. The atomic forces agree quantitatively with potential energy surfaces, demonstrating the accuracy of this force procedure. The harmonic vibrational frequencies and anharmonicity constants, derived from the QMC energies and atomic forces, also agree well with experimental values.

physics.chem-ph↗