Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Reliable Graph Neural Networks for Drug Discovery Under Distributional
  Shift   The concern of overconfident mis-predictions under distributional shift
demands extensive reliability research on Graph Neural Networks used in
critical tasks in drug discovery. Here we first introduce CardioTox, a
real-world benchmark on drug cardio-toxicity to facilitate such efforts. Our
exploratory study shows overconfident mis-predictions are often distant from
training data. That leads us to develop distance-aware GNNs: GNN-SNGP. Through
evaluation on CardioTox and three established benchmarks, we demonstrate
GNN-SNGP's effectiveness in increasing distance-awareness, reducing
overconfident mis-predictions and making better calibrated predictions without
sacrificing accuracy performance. Our ablation study further reveals the
representation learned by GNN-SNGP improves distance-preservation over its base
architecture and is one major factor for improvements.

10
The categories of this paper are: q-bio
17
The categories of this paper are: q-fin
23
The categories of this paper are: solv-int
26
The categories of this paper are: bayes-an
19
The categories of this paper are: eess
22
The categories of this paper are: chao-dyn
32
The categories of this paper are: atom-ph
37
The categories of this paper are: supr-con
20
The categories of this paper are: acc-phys
34
The categories of this paper are: chem-ph
33
The categories of this paper are: plasm-ph
5
The categories of this paper are: gr-qc
8
The categories of this paper are: hep-ex
0
The categories of this paper are: hep-ph
7
The categories of this paper are: hep-th
35
The categories of this paper are: mtrl-th