MolGround: A Benchmark for Molecular Grounding

Current molecular understanding approaches predominantly focus on the descriptive aspect of human perception, providing broad, topic-level insights. However, the referential aspect -- linking molecular concepts to specific structural components -- remains largely unexplored. To address this gap, we propose a molecular grounding benchmark designed to evaluate a model's referential abilities. We align molecular grounding with established conventions in NLP, cheminformatics, and molecular science, showcasing the potential of NLP techniques to advance molecular understanding within the AI for Science movement. Furthermore, we constructed the largest molecular understanding benchmark to date, comprising 79k QA pairs, and developed a multi-agent grounding prototype as proof of concept. This system outperforms existing models, including GPT-4o, and its grounding outputs have been integrated to enhance traditional tasks such as molecular captioning and ATC (Anatomical, Therapeutic, Chemical) classification.

CSIFT Based Locality-constrained Linear Coding for Image Classification

In the past decade, SIFT descriptor has been witnessed as one of the most robust local invariant feature descriptors and widely used in various vision tasks. Most traditional image classification systems depend on the luminance-based SIFT descriptors, which only analyze the gray level variations of the images. Misclassification may happen since their color contents are ignored. In this article, we concentrate on improving the performance of existing image classification algorithms by adding color information. To achieve this purpose, different kinds of colored SIFT descriptors are introduced and implemented. Locality-constrained Linear Coding (LLC), a state-of-the-art sparse coding technology, is employed to construct the image classification system for the evaluation. The real experiments are carried out on several benchmarks. With the enhancements of color SIFT, the proposed image classification system obtains approximate 3% improvement of classification accuracy on the Caltech-101 dataset and approximate 4% improvement of classification accuracy on the Caltech-256 dataset.