Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: GraphEBM: Molecular Graph Generation with Energy-Based Models   We note that most existing approaches for molecular graph generation fail to
guarantee the intrinsic property of permutation invariance, resulting in
unexpected bias in generative models. In this work, we propose GraphEBM to
generate molecular graphs using energy-based models. In particular, we
parameterize the energy function in a permutation invariant manner, thus making
GraphEBM permutation invariant. We apply Langevin dynamics to train the energy
function by approximately maximizing likelihood and generate samples with low
energies. Furthermore, to generate molecules with a desirable property, we
propose a simple yet effective strategy, which pushes down energies with
flexible degrees according to the properties of corresponding molecules.
Finally, we explore the use of GraphEBM for generating molecules with multiple
objectives in a compositional manner. Comprehensive experimental results on
random, goal-directed, and compositional generation tasks demonstrate the
effectiveness of our proposed method.

8
The categories of this paper are: hep-ex
5
The categories of this paper are: gr-qc
19
The categories of this paper are: eess
21
The categories of this paper are: adap-org
11
The categories of this paper are: hep-lat
31
The categories of this paper are: ao-sci
37
The categories of this paper are: supr-con
6
The categories of this paper are: astro-ph
32
The categories of this paper are: atom-ph
9
The categories of this paper are: nlin
20
The categories of this paper are: acc-phys
0
The categories of this paper are: hep-ph
4
The categories of this paper are: cond-mat
27
The categories of this paper are: comp-gas
22
The categories of this paper are: chao-dyn
26
The categories of this paper are: bayes-an