Daily Papers

Natural Language Inference (NLI) tasks require identifying the relationship between sentence pairs, typically classified as entailment, contradiction, or neutrality. While the current state-of-the-art (SOTA) model, Entailment Few-Shot Learning (EFL), achieves a 93.1% accuracy on the Stanford Natural Language Inference (SNLI) dataset, further advancements are constrained by the dataset's limitations. To address this, we propose a novel approach leveraging synthetic data augmentation to enhance dataset diversity and complexity. We present UnitedSynT5, an advanced extension of EFL that leverages a T5-based generator to synthesize additional premise-hypothesis pairs, which are rigorously cleaned and integrated into the training data. These augmented examples are processed within the EFL framework, embedding labels directly into hypotheses for consistency. We train a GTR-T5-XL model on this expanded dataset, achieving a new benchmark of 94.7% accuracy on the SNLI dataset, 94.01% accuracy on the E-SNLI dataset, and 92.57% accuracy on the MultiNLI dataset, surpassing the previous SOTA models. This research demonstrates the potential of synthetic data augmentation in improving NLI models, offering a path forward for further advancements in natural language understanding tasks.

Methods for designing organic materials with desired properties have high potential impact across fields such as medicine, renewable energy, petrochemical engineering, and agriculture. However, using generative modeling to design substances with desired properties is difficult because candidate compounds must satisfy multiple constraints, including synthetic accessibility and other metrics that are intuitive to domain experts but challenging to quantify. We propose C5T5, a novel self-supervised pretraining method that enables transformers to make zero-shot select-and-replace edits, altering organic substances towards desired property values. C5T5 operates on IUPAC names -- a standardized molecular representation that intuitively encodes rich structural information for organic chemists but that has been largely ignored by the ML community. Our technique requires no edited molecule pairs to train and only a rough estimate of molecular properties, and it has the potential to model long-range dependencies and symmetric molecular structures more easily than graph-based methods. C5T5 also provides a powerful interface to domain experts: it grants users fine-grained control over the generative process by selecting and replacing IUPAC name fragments, which enables experts to leverage their intuitions about structure-activity relationships. We demonstrate C5T5's effectiveness on four physical properties relevant for drug discovery, showing that it learns successful and chemically intuitive strategies for altering molecules towards desired property values.

Retrosynthesis planning poses a formidable challenge in the organic chemical industry, particularly in pharmaceuticals. Single-step retrosynthesis prediction, a crucial step in the planning process, has witnessed a surge in interest in recent years due to advancements in AI for science. Various deep learning-based methods have been proposed for this task in recent years, incorporating diverse levels of additional chemical knowledge dependency. This paper introduces UAlign, a template-free graph-to-sequence pipeline for retrosynthesis prediction. By combining graph neural networks and Transformers, our method can more effectively leverage the inherent graph structure of molecules. Based on the fact that the majority of molecule structures remain unchanged during a chemical reaction, we propose a simple yet effective SMILES alignment technique to facilitate the reuse of unchanged structures for reactant generation. Extensive experiments show that our method substantially outperforms state-of-the-art template-free and semi-template-based approaches. Importantly, Our template-free method achieves effectiveness comparable to, or even surpasses, established powerful template-based methods. Scientific contribution: We present a novel graph-to-sequence template-free retrosynthesis prediction pipeline that overcomes the limitations of Transformer-based methods in molecular representation learning and insufficient utilization of chemical information. We propose an unsupervised learning mechanism for establishing product-atom correspondence with reactant SMILES tokens, achieving even better results than supervised SMILES alignment methods. Extensive experiments demonstrate that UAlign significantly outperforms state-of-the-art template-free methods and rivals or surpasses template-based approaches, with up to 5\% (top-5) and 5.4\% (top-10) increased accuracy over the strongest baseline.