. Author manuscript; available in PMC: 2022 Feb 21.

Published in final edited form as: ACM CHIL 2021 (2021). 2021 Apr;2021:146–153. doi: 10.1145/3450439.3451879

Algorithm 1.

Modified Beam Search

1:	Input: Candidate molecules: $C_{1}, C_{2}, \dots, C_{b}$ , Corresponding beam scores: $s_{1}, s_{2}, \dots, s_{b}$ Input molecule: X Desired property vector: p_Y
2:	for i = 1 to b do
3:	${\hat{p}}_{i} \leftarrow PropNet (C_{i})$
4:	$p_{d} \leftarrow \| p_{Y} - {\hat{p}}_{i} \|$
5:	$s_{p n} \leftarrow reduce_mean (1 - p_{d})$
6:	$s_{s n} \leftarrow SimNet (X, C_{i})$
7:	$s_{i} \leftarrow s_{i} + (s_{p n} + s_{s n})$
8:	end for
9:	best_index ← arg maxs_i
10:	Output: C_{best_index}