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ResearchFormerly WizWand

Regression on MoleculeNet Lipophilicity (test)

0.603RMSE3D molecular representation
0.555240.877621.21.52238Sep 5, 2022Apr 18, 2023Nov 30, 2023Jul 12, 2024Feb 23, 2025Oct 6, 2025May 20, 2026
Updated 5mo ago

Evaluation results

MethodLinks
3D molecular representationModel=Uni-Mol2026.050.603
GNNModel=D-MPNN2026.050.683
Graph attentionModel=AttentiveFP2026.050.721
ChemBERTa-2Pre-training Task=MTR, Pre-training Dataset Size=10M, Evaluation Protocol=Fine-tuned2022.090.744
ChemBERTa-2Pre-training Task=MTR, Pre-training Dataset Size=5M, Evaluation Protocol=Fine-tuned2022.090.758
S-CGIBDomain Adaptation=true2024.120.762
SimSGT2024.120.771
DARModel=Qwen3-4B2026.050.776
GCNEvaluation Protocol=Fine-tuned2022.090.7806
ChemBERTa-2Pre-training Task=MTR, Pre-training Dataset Size=77M, Evaluation Protocol=Fine-tuned2022.090.798
S-CGIBDomain Adaptation=false2024.120.803
SFTModel=Qwen3-4B2026.050.82
MSEModel=Qwen3-4B2026.050.822
GROVE2024.120.823
MICRO-Graph2024.120.851
GraphLoG2024.120.932
Value HeadModel=Qwen3-4B2026.050.946
RFEvaluation Protocol=Fine-tuned2022.090.9621
Infomax2024.120.97
AttrMasking2024.120.982
ChemBERTa-2Pre-training Task=MLM, Pre-training Dataset Size=5M, Evaluation Protocol=Fine-tuned2022.090.986
ChemBERTa-2Pre-training Task=MLM, Pre-training Dataset Size=77M, Evaluation Protocol=Fine-tuned2022.090.987
ChemBERTa-2Pre-training Task=MLM, Pre-training Dataset Size=10M, Evaluation Protocol=Fine-tuned2022.091.009
Molecular LLMModel=LlaSMol2026.051.01
GraphCL2024.121.014
ContextPred2024.121.053
EdgePred2024.121.085
MoAMa2024.121.085
JOAO2024.121.093
MGSSL2024.121.106
JOAOv22024.121.116
D-MPNNEvaluation Protocol=Fine-tuned2022.091.212
ICLModel=Qwen3-4B2026.051.284
GraphFP2024.121.371
ICLModel=Qwen3-30B-A3B2026.051.427
Molecular instructionModel=Mol-Instructions2026.051.691
Chemical LLMModel=ChemLLM2026.051.797