TY - JOUR
T1 - Simulated tempering with irreversible Gibbs sampling techniques
AU - Faizi, Fahim
AU - Buigues, Pedro J.
AU - Deligiannidis, George
AU - Rosta, Edina
PY - 2020/12/7
Y1 - 2020/12/7
N2 - We present here two novel algorithms for simulated tempering simulations, which break the detailed balance condition (DBC) but satisfy the skewed detailed balance to ensure invariance of the target distribution. The irreversible methods we present here are based on Gibbs sampling and concern breaking DBC at the update scheme of the temperature swaps. We utilize three systems as a test bed for our methods: a Markov chain Monte Carlo simulation on a simple system described by a one-dimensional double well potential, the Ising model, and molecular dynamics simulations on alanine pentapeptide (ALA5). The relaxation times of inverse temperature, magnetic susceptibility, and energy density for the Ising model indicate clear gains in sampling efficiency over conventional Gibbs sampling techniques with DBC and also over the conventionally used simulated tempering with the Metropolis-Hastings (MH) scheme. Simulations on ALA5 with a large number of temperatures indicate distinct gains in mixing times for inverse temperature and consequently the energy of the system compared to conventional MH. With no additional computational overhead, our methods were found to be more efficient alternatives to the conventionally used simulated tempering methods with DBC. Our algorithms should be particularly advantageous in simulations of large systems with many temperature ladders, as our algorithms showed a more favorable constant scaling in Ising spin systems as compared with both reversible and irreversible MH algorithms. In future applications, our irreversible methods can also be easily tailored to utilize a given dynamical variable other than temperature to flatten rugged free energy landscapes.
AB - We present here two novel algorithms for simulated tempering simulations, which break the detailed balance condition (DBC) but satisfy the skewed detailed balance to ensure invariance of the target distribution. The irreversible methods we present here are based on Gibbs sampling and concern breaking DBC at the update scheme of the temperature swaps. We utilize three systems as a test bed for our methods: a Markov chain Monte Carlo simulation on a simple system described by a one-dimensional double well potential, the Ising model, and molecular dynamics simulations on alanine pentapeptide (ALA5). The relaxation times of inverse temperature, magnetic susceptibility, and energy density for the Ising model indicate clear gains in sampling efficiency over conventional Gibbs sampling techniques with DBC and also over the conventionally used simulated tempering with the Metropolis-Hastings (MH) scheme. Simulations on ALA5 with a large number of temperatures indicate distinct gains in mixing times for inverse temperature and consequently the energy of the system compared to conventional MH. With no additional computational overhead, our methods were found to be more efficient alternatives to the conventionally used simulated tempering methods with DBC. Our algorithms should be particularly advantageous in simulations of large systems with many temperature ladders, as our algorithms showed a more favorable constant scaling in Ising spin systems as compared with both reversible and irreversible MH algorithms. In future applications, our irreversible methods can also be easily tailored to utilize a given dynamical variable other than temperature to flatten rugged free energy landscapes.
UR - http://www.scopus.com/inward/record.url?scp=85097514818&partnerID=8YFLogxK
U2 - 10.1063/5.0025775
DO - 10.1063/5.0025775
M3 - Article
C2 - 33291930
AN - SCOPUS:85097514818
SN - 0021-9606
VL - 153
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 21
M1 - 0025775
ER -