Atomistic Description on ESOL

Metric: RMSE (lower is better)

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#	Model↕	RMSE▲	Extra Data	Paper	Date↕	Code
1	MPNN	0.58	No	MoleculeNet: A Benchmark for Molecular Machine L...	2017-03-02	Code
2	SMA	0.623	No	Self-Guided Masked Autoencoders for Domain-Agnos...	2024-02-22	Code
3	Uni-Mol	0.788	Yes	-	-	Code
4	ChemRL-GEM	0.798	Yes	ChemRL-GEM: Geometry Enhanced Molecular Represen...	2021-06-11	-
5	SPMM	0.81	No	Bidirectional Generation of Structure and Proper...	2022-11-19	Code
6	ChemBFN	0.884	No	A Bayesian Flow Network Framework for Chemistry ...	2024-07-28	Code
7	ChemBERTa-2 (MTR-77M)	0.889	No	ChemBERTa-2: Towards Chemical Foundation Models	2022-09-05	Code
8	XGBoost	0.99	No	MoleculeNet: A Benchmark for Molecular Machine L...	2017-03-02	Code
9	D-MPNN	1.05	Yes	Analyzing Learned Molecular Representations for ...	2019-04-02	Code

#1MPNNSOTA
0.58
RMSE· 2017-03-02
MoleculeNet: A Benchmark for Molecular Machine Learning Code
#2SMA
0.623
RMSE· 2024-02-22
Self-Guided Masked Autoencoders for Domain-Agnostic Self-Supervised Learning Code
#3Uni-Mol
0.788
RMSE· Extra Data
No paperCode
#4ChemRL-GEM
0.798
RMSE· Extra Data· 2021-06-11
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction
#5SPMM
0.81
RMSE· 2022-11-19
Bidirectional Generation of Structure and Properties Through a Single Molecular Foundation Model Code
#6ChemBFN
0.884
RMSE· 2024-07-28
A Bayesian Flow Network Framework for Chemistry Tasks Code
#7ChemBERTa-2 (MTR-77M)
0.889
RMSE· 2022-09-05
ChemBERTa-2: Towards Chemical Foundation Models Code
#8XGBoostSOTA
0.99
RMSE· 2017-03-02
MoleculeNet: A Benchmark for Molecular Machine Learning Code
#9D-MPNN
1.05
RMSE· Extra Data· 2019-04-02
Analyzing Learned Molecular Representations for Property Prediction Code