Molecular Property Prediction under Structural Shift with Tabular Foundation Models

arXiv:2609.38744 · cs.LG · Submitted 2026-09-30 · Read on arXiv

cs.LG

Submitted: 2026-09-30

Updated: 2026-09-30

Code: https://github.com/nums-ai/MolPAIR

Terminology

• Foundation Model — 1× in this paper · explained in 3 episodes
• Foundation Models — 1× in this paper · explained in 7 episodes

Sources

• Tabular foundation models for in-context prediction of molecular properties
• Deep Learning Foundation Models from Classical Molecular Descriptors
• Causilo Technical Report
• TabPFN-3: Technical Report
• Can Tabular In-Context Learners Generalize to Biomolecular Property Prediction?
• TabPFN: A Transformer That Solves Small Tabular Classification Problems in a Second
• $\texttt{MiniMol}$: A Parameter-Efficient Foundation Model for Molecular Learning
• Transformers Can Do Bayesian Inference
• TabICL: A Tabular Foundation Model for In-Context Learning on Large Data
• TabICLv2: A better, faster, scalable, and open tabular foundation model

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