Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Collective variable discovery in the age of machine learning: reality,
  hype and everything in between   Understanding kinetics and thermodynamics profile of biomolecules is
necessary to understand their functional roles which has a major impact in
mechanism driven drug discovery. Molecular dynamics simulation has been
routinely used to understand conformational dynamics and molecular recognition
in biomolecules. Statistical analysis of high-dimensional spatiotemporal data
generated from molecular dynamics simulation requires identification of few
low-dimensional variables which can describe essential dynamics of a system
without significant loss of informations. In physical chemistry, these
low-dimensional variables often called collective variables. Collective
variables are used to generated reduced representation of free energy surface
and calculate transition probabilities between different metastable basins.
However the choice of collective variables is not trivial for complex systems.
Collective variables ranges from geometric criteria's such as distances,
dihedral angles to abstract ones such as weighted linear combinations of
multiple geometric variables. Advent of machine learning algorithms led to
increasing use of abstract collective variables to represent biomolecular
dynamics. In this review, I will highlight several nuances of commonly used
collective variables ranging from geometric to abstract ones. Further, I will
put forward some cases where machine learning based collective variables were
used to describe simple systems which in principle could have been described by
geometric ones. Finally, I will put forward my thoughts on artificial general
intelligence and how it can be used to discover and predict collective
variables from spatiotemporal data generated by molecular dynamics simulations.

37
The categories of this paper are: supr-con
30
The categories of this paper are: q-alg
17
The categories of this paper are: q-fin
31
The categories of this paper are: ao-sci
4
The categories of this paper are: cond-mat
8
The categories of this paper are: hep-ex
20
The categories of this paper are: acc-phys
19
The categories of this paper are: eess
2
The categories of this paper are: math
5
The categories of this paper are: gr-qc
26
The categories of this paper are: bayes-an
18
The categories of this paper are: econ
14
The categories of this paper are: math-ph
12
The categories of this paper are: nucl-th
1
The categories of this paper are: cs
34
The categories of this paper are: chem-ph