Probabilistic generative transformer language models for generative design of molecules

Table 9 Hyper-parameter tuning of GMTransform molecules generator

Number of layers		5	10	15	20
Valid		0.8582	0.8488	0.8646	0.8549
Unique@1000		1.0000	1.0000	1.0000	1.0000
Unique@10000		1.0000	0.9997	0.9999	0.9998
IntDiv		0.8529	0.8536	0.8541	0.8540
Filters		0.9802	0.9838	0.9806	0.9812
Novelty		0.9351	0.9389	0.9413	0.9362
SNN	Test	0.5559	0.5556	0.5509	0.5554
	TestSF	0.5277	0.5279	0.5252	0.5304
FCD	Test	0.5404	0.3243	0.3108	0.3903
	TestSF	1.1415	0.8461	0.7978	0.8609
Frag	Test	0.9939	0.9950	0.9965	0.9966
	TestSF	0.9904	0.9913	0.9933	0.9950
Scaf	Test	0.8954	0.8902	0.8955	0.8868
	TestSF	0.1425	0.1482	0.1541	0.1285

ISSN: 1758-2946