Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Deep Learning for UV Absorption Spectra with SchNarc: First Steps
  Towards Transferability in Chemical Compound Space   Machine learning (ML) has shown to advance the research field of quantum
chemistry in almost any possible direction and has recently also entered the
excited states to investigate the multifaceted photochemistry of molecules. In
this paper, we pursue two goals: i) We show how ML can be used to model
permanent dipole moments for excited states and transition dipole moments by
adapting the charge model of [Chem. Sci., 2017, 8, 6924-6935], which was
originally proposed for the permanent dipole moment vector of the electronic
ground state. ii) We investigate the transferability of our excited-state ML
models in chemical space, i.e., whether an ML model can predict properties of
molecules that it has never been trained on and whether it can learn the
different excited states of two molecules simultaneously. To this aim, we
employ and extend our previously reported SchNarc approach for excited-state
ML. We calculate UV absorption spectra from excited-state energies and
transition dipole moments as well as electrostatic potentials from latent
charges inferred by the ML model of the permanent dipole moment vectors. We
train our ML models on CH$_2$NH$_2^+$ and C$_2$H$_4$, while predictions are
carried out for these molecules and additionally for CHNH$_2$, CH$_2$NH, and
C$_2$H$_5^+$. The results indicate that transferability is possible for the
excited states.

17
The categories of this paper are: q-fin
36
The categories of this paper are: cmp-lg
22
The categories of this paper are: chao-dyn
25
The categories of this paper are: patt-sol
26
The categories of this paper are: bayes-an
7
The categories of this paper are: hep-th
8
The categories of this paper are: hep-ex
21
The categories of this paper are: adap-org
32
The categories of this paper are: atom-ph
30
The categories of this paper are: q-alg
31
The categories of this paper are: ao-sci
33
The categories of this paper are: plasm-ph
34
The categories of this paper are: chem-ph
37
The categories of this paper are: supr-con
12
The categories of this paper are: nucl-th
9
The categories of this paper are: nlin