Anastasia Georgiou

Ms. Anastasia Georgiou


Research Focus & Metrics

Academic Career Length

10Years (2017-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

View All Publications
22 June 2017 in Entropy
Verified
Journal Article
Open access
PDF file
AGAnastasia Georgiou
Anastasia Georgiou
JBJuan M. Bello-Rivas
Juan M. Bello-Rivas
CGCharles Gear
Charles Gear
HWHau-tieng Wu
Hau-tieng Wu
Eliodoro ChiavazzoEliodoro Chiavazzo
Eliodoro Chiavazzo
IKIoannis Kevrekidis
Ioannis Kevrekidis
In recent work, we have illustrated the construction of an exploration geometry on free energy surfaces: the adaptive computer-assisted discovery of an approximate low-dimensional manifold on which the effective dynamics of the system evolves. Constructing such an exploration geometry involves geometry-biased sampling (through both appropriately-initialized unbiased molecular dynamics and through restraining potentials) and, machine learning techniques to organize the intrinsic geometry of the data resulting from the sampling (in particular, diffusion maps, possibly enhanced through the appropriate Mahalanobis-type metric). In this contribution, we detail a method for exploring the conformational space of a stochastic gradient system whose effective free energy surface depends on a smaller number of degrees of freedom than the dimension of the phase space. Our approach comprises two steps. First, we study the local geometry of the free energy landscape using diffusion maps on samples computed through stochastic dynamics. This allows us to automatically identify the relevant coarse variables. Next, we use the information garnered in the previous step to construct a new set of initial conditions for subsequent trajectories. These initial conditions are computed so as to explore the accessible conformational space more efficiently than by continuing the previous, unbiased simulations. We showcase this method on a representative test system.