Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: A comprehensive study on the prediction reliability of graph neural
  networks for virtual screening   Prediction models based on deep neural networks are increasingly gaining
attention for fast and accurate virtual screening systems. For decision makings
in virtual screening, researchers find it useful to interpret an output of
classification system as probability, since such interpretation allows them to
filter out more desirable compounds. However, probabilistic interpretation
cannot be correct for models that hold over-parameterization problems or
inappropriate regularizations, leading to unreliable prediction and decision
making. In this regard, we concern the reliability of neural prediction models
on molecular properties, especially when models are trained with sparse data
points and imbalanced distributions. This work aims to propose guidelines for
training reliable models, we thus provide methodological details and ablation
studies on the following train principles. We investigate the effects of model
architectures, regularization methods, and loss functions on the prediction
performance and reliability of classification results. Moreover, we evaluate
prediction reliability of models on virtual screening scenario. Our result
highlights that correct choice of regularization and inference methods is
evidently important to achieve high success rate, especially in data imbalanced
situation. All experiments were performed under a single unified model
implementation to alleviate external randomness in model training and to enable
precise comparison of results.

32
The categories of this paper are: atom-ph
0
The categories of this paper are: hep-ph
37
The categories of this paper are: supr-con
25
The categories of this paper are: patt-sol
30
The categories of this paper are: q-alg
5
The categories of this paper are: gr-qc
7
The categories of this paper are: hep-th
17
The categories of this paper are: q-fin
11
The categories of this paper are: hep-lat
28
The categories of this paper are: alg-geom
26
The categories of this paper are: bayes-an
10
The categories of this paper are: q-bio
23
The categories of this paper are: solv-int
36
The categories of this paper are: cmp-lg
33
The categories of this paper are: plasm-ph
18
The categories of this paper are: econ