5 accepted papers
Molecule discovery serves as a cornerstone in numerous scientific domains, fueling the development of new materials and innovative drug designs. Recent developments of in-silico molecule discovery have highlighted the promising results of cross-modal techniques, which bridge molecular structures wit…
Large Language Models (LLMs) are increasingly deployed in various applications. As their usage grows, concerns regarding their safety are rising, especially in maintaining harmless responses when faced with malicious instructions. Many defense strategies have been developed to enhance the safety of…
Deep learning is now widely used in drug discovery, providing significant acceleration and cost reduction. As the most fundamental building block, molecular representation is essential for predicting molecular properties to enable various downstream applications. Most existing methods attempt to inc…
Recent research has revealed that deep neural networks often take dataset biases as a shortcut to make decisions rather than understand tasks, leading to failures in real-world applications. In this study, we focus on the spurious correlation between word features and labels that models learn from t…
Explaining black-box model behavior with natural language has achieved impressive results in various NLP tasks. Recent research has explored the utilization of subsequences from the input text as a rationale, providing users with evidence to support the model decision. Although existing frameworks e…