In-Context Learning of Physical Properties: Few-Shot Adaptation to Out-of-Distribution Molecular Graphs

• URL: http://arxiv.org/abs/2406.01808v1
• Date: Mon, 3 Jun 2024 21:59:21 GMT
• Title: In-Context Learning of Physical Properties: Few-Shot Adaptation to Out-of-Distribution Molecular Graphs
• Authors: Grzegorz Kaszuba, Amirhossein D. Naghdi, Dario Massa, Stefanos Papanikolaou, Andrzej Jaszkiewicz, Piotr Sankowski,
• Abstract summary: In-context learning allows for performing nontrivial machine learning tasks during inference only. In this work, we address the question: can we leverage in-context learning to predict out-of-distribution materials properties? We employ a compound model in which GPT-2 acts on the output of geometry-aware graph neural networks to adapt in-context information.
• Score: 1.8635507597668244
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: Large language models manifest the ability of few-shot adaptation to a sequence of provided examples. This behavior, known as in-context learning, allows for performing nontrivial machine learning tasks during inference only. In this work, we address the question: can we leverage in-context learning to predict out-of-distribution materials properties? However, this would not be possible for structure property prediction tasks unless an effective method is found to pass atomic-level geometric features to the transformer model. To address this problem, we employ a compound model in which GPT-2 acts on the output of geometry-aware graph neural networks to adapt in-context information. To demonstrate our model's capabilities, we partition the QM9 dataset into sequences of molecules that share a common substructure and use them for in-context learning. This approach significantly improves the performance of the model on out-of-distribution examples, surpassing the one of general graph neural network models.

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