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Jan 2

Molecular Contrastive Learning with Chemical Element Knowledge Graph

Molecular representation learning contributes to multiple downstream tasks such as molecular property prediction and drug design. To properly represent molecules, graph contrastive learning is a promising paradigm as it utilizes self-supervision signals and has no requirements for human annotations. However, prior works fail to incorporate fundamental domain knowledge into graph semantics and thus ignore the correlations between atoms that have common attributes but are not directly connected by bonds. To address these issues, we construct a Chemical Element Knowledge Graph (KG) to summarize microscopic associations between elements and propose a novel Knowledge-enhanced Contrastive Learning (KCL) framework for molecular representation learning. KCL framework consists of three modules. The first module, knowledge-guided graph augmentation, augments the original molecular graph based on the Chemical Element KG. The second module, knowledge-aware graph representation, extracts molecular representations with a common graph encoder for the original molecular graph and a Knowledge-aware Message Passing Neural Network (KMPNN) to encode complex information in the augmented molecular graph. The final module is a contrastive objective, where we maximize agreement between these two views of molecular graphs. Extensive experiments demonstrated that KCL obtained superior performances against state-of-the-art baselines on eight molecular datasets. Visualization experiments properly interpret what KCL has learned from atoms and attributes in the augmented molecular graphs. Our codes and data are available at https://github.com/ZJU-Fangyin/KCL.

  • 10 authors
·
Dec 1, 2021

Jurassic is (almost) All You Need: Few-Shot Meaning-to-Text Generation for Open-Domain Dialogue

One challenge with open-domain dialogue systems is the need to produce truthful, high-quality responses on any topic. We aim to improve the quality and coverage of Athena, an Alexa Prize dialogue system. We experiment with few-shot prompt-based learning, comparing GPT-Neo to Jurassic-1, for the movies, music, TV, sports, and video game domains, both within and cross-domain, with different prompt set sizes (2, 3, 10), formats, and meaning representations consisting of either sets of WikiData KG triples, or dialogue acts. Our evaluation uses BLEURT and human metrics, and shows that with 10-shot prompting, Athena-Jurassic's performance is significantly better for coherence and semantic accuracy. Experiments with 2-shot cross-domain prompts results in a huge performance drop for Athena-GPT-Neo, whose semantic accuracy falls to 0.41, and whose untrue hallucination rate increases to 12%. Experiments with dialogue acts for video games show that with 10-shot prompting, both models learn to control dialogue acts, but Athena-Jurassic has significantly higher coherence, and only 4% untrue hallucinations. Our results suggest that Athena-Jurassic produces high enough quality outputs to be useful in live systems with real users. To our knowledge, these are the first results demonstrating that few-shot semantic prompt-based learning can create NLGs that generalize to new domains, and produce high-quality, semantically-controlled, conversational responses directly from meaning representations.

  • 5 authors
·
Oct 15, 2021