Table 1. Accuracy and Negative Log Likelihood (NLL) Error of Fingerprint and Baseline Methods.

fingerprint method	fingerprint length	train NLL	train accuracy (%)	test NLL	test accuracy (%)
baseline	51	0.2727	78.8	2.5573	24.7
Morgan	891	0.0971	86.0	0.1792	84.5
neural	181	0.0976	86.0	0.1340	85.7