Papers with molecular modeling
MolXPT: Wrapping Molecules with Text for Generative Pre-training (2023.acl-short)
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| Challenge: | Experimental results show that Generative pre-trained Transformers (GPT) have great success in natural language processing. |
| Approach: | They propose a unified language model of text and molecules pre-trained on SMILES wrapped by text. |
| Outcome: | The proposed model outperforms strong baselines of molecular property prediction on MoleculeNet and performs comparably to the best model in text-molecule translation while using less than half of its parameters. |
MoleculeQA: A Dataset to Evaluate Factual Accuracy in Molecular Comprehension (2024.findings-emnlp)
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| Challenge: | Existing models generate erroneous information and evaluations fail to assess factual correctness of models. |
| Approach: | They propose to use MoleculeQA to evaluate molecular factual correctness in large language models by organizing molecules into a taxonomy and building QA pairs through human and LLM efforts. |
| Outcome: | The proposed model improves the factual correctness of generated information and enables the development of new models. |