Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: How Much of the Chemical Space Has Been Explored? Selecting the Right
  Exploration Measure for Drug Discovery   Forming a molecular candidate set that contains a wide range of potentially
effective compounds is crucial to the success of drug discovery. While many aim
to optimize particular chemical properties, there is limited literature on how
to properly measure and encourage the exploration of the chemical space when
generating drug candidates. This problem is challenging due to the lack of
formal criteria to select good exploration measures. We propose a novel
framework to systematically evaluate exploration measures for drug candidate
generation. The procedure is built upon three formal analyses: an axiomatic
analysis that validates the potential measures analytically, an empirical
analysis that compares the correlations of the measures to a proxy gold
standard, and a practical analysis that benchmarks the effectiveness of the
measures in an optimization procedure of molecular generation. We are able to
evaluate a wide range of potential exploration measures under this framework
and make recommendations on existing and novel exploration measures that are
suitable for the task of drug discovery.

35
The categories of this paper are: mtrl-th
16
The categories of this paper are: stat
17
The categories of this paper are: q-fin
23
The categories of this paper are: solv-int
18
The categories of this paper are: econ
2
The categories of this paper are: math
11
The categories of this paper are: hep-lat
4
The categories of this paper are: cond-mat
12
The categories of this paper are: nucl-th
25
The categories of this paper are: patt-sol
20
The categories of this paper are: acc-phys
26
The categories of this paper are: bayes-an
32
The categories of this paper are: atom-ph
10
The categories of this paper are: q-bio
14
The categories of this paper are: math-ph
29
The categories of this paper are: funct-an