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Published at November 2

Pin-Tuning: Parameter-Efficient In-Context Tuning for Few-Shot Molecular Property Prediction

cs.LG

cs.AI

q-bio.MN

Released Date: November 2, 2024

Authors: Liang Wang¹, Qiang Liu², Shaozhen Liu², Xin Sun³, Shu Wu², Liang Wang¹

Aff.: ¹New Laboratory of Pattern Recognition (NLPR), State Key Laboratory of Multimodal Artificial Intelligence Systems (MAIS), Institute of Automation, Chinese Academy of Sciences (CASIA), School of Artificial Intelligence, University of Chinese Academy of Sciences; ²New Laboratory of Pattern Recognition (NLPR), State Key Laboratory of Multimodal Artificial Intelligence Systems (MAIS), Institute of Automation, Chinese Academy of Sciences (CASIA); ³University of Science and Technology of China

Arxiv: http://arxiv.org/abs/2411.01158v1

Model	Tox21		SIDER		MUV		ToxCast		PCBA
Model	10-shot	5-shot	10-shot	5-shot	10-shot	5-shot	10-shot	5-shot	10-shot	5-shot
Siamese	80.40(0.35)	-	71.10(4.32)	-	59.96(5.13)	-	-	-	-	-
ProtoNet	74.98(0.32)	72.78(3.93)	64.54(0.89)	64.09(2.37)	65.88(4.11)	64.86(2.31)	68.87(0.43)	66.26(1.49)	64.93(1.94)	62.29(2.12)
MAML	80.21(0.24)	69.17(1.34)	70.43(0.76)	60.92(0.65)	63.90(2.28)	63.00(0.61)	68.30(0.59)	67.56(1.53)	66.22(1.31)	65.25(0.75)
TPN	76.05(0.24)	75.45(0.95)	67.84(0.95)	66.52(1.28)	65.22(5.82)	65.13(0.23)	69.47(0.71)	66.04(1.14)	67.61(0.33)	63.66(1.64)
EGNN	81.21(0.16)	76.80(2.62)	72.87(0.73)	60.61(1.06)	65.20(2.08)	63.46(2.58)	74.02(1.11)	67.13(0.50)	69.92(1.85)	67.71(3.67)
IterRefLSTM	81.10(0.17)	-	69.63(0.31)	-	49.56(5.12)	-	-	-	-	-
Pre-GNN	82.14(0.08)	82.04(0.30)	73.96(0.08)	76.76(0.53)	67.14(1.58)	70.23(1.40)	75.31(0.95)	74.43(0.47)	76.79(0.45)	75.27(0.49)
Meta-MGNN	82.97(0.10)	76.12(0.23)	75.43(0.21)	66.60(0.38)	68.99(1.84)	64.07(0.56)	76.27(0.56)	75.26(0.43)	72.58(0.34)	72.51(0.52)
PAR	84.93(0.11)	83.95(0.15)	78.08(0.16)	77.70(0.34)	69.96(1.37)	68.08(2.42)	79.41(0.08)	76.89(0.32)	73.71(0.61)	72.79(0.98)
GS-Meta	86.67(0.41)	86.43(0.02)	84.36(0.54)	84.57(0.01)	66.08(1.25)	64.50(0.20)	83.81(0.16)	82.65(0.35)	79.40(0.43)	77.47(0.29)
Pin-Tuning	91.56(2.57)	90.95(2.33)	93.41(3.52)	92.02(3.01)	73.33(2.00)	70.71(1.42)	84.94(1.09)	83.71(0.93)	81.26(0.46)	79.23(0.52)
$\Delta$ Improve.	5.64%	5.23%	10.73%	8.81%	4.82%	3.86%	1.35%	1.28%	2.34%	2.27%