* This work has been submitted to Radiology: Artificial Intelligence
for possible publication. Copyright may be transferred without notice, after
which this version may no longer be accessible Access Paper or Ask Questions
* added the statistics of top-100 compounds used logP metric with
scaled components added values of the initial reactants to the box plots some
values in tables are recalculated due to the inconsistent environments on
different machines. corresponding benchmarks were rerun with the requirements
on github. no significant changes in the results. corrected figures in the
Appendix Access Paper or Ask Questions
