相关论文: MolGround: A Benchmark for Molecular Grounding

Existing visual grounding benchmarks primarily evaluate alignment between image regions and literal referring expressions, where models can often succeed by matching a prominent named category. We explore a complementary and more…

A molecule's properties are fundamentally determined by its composition and structure encoded in its molecular graph. Thus, reasoning about molecular properties requires the ability to parse and understand the molecular graph. Large…

Recently, large language models (LLMs) have shown significant progress, approaching human perception levels. In this work, we demonstrate that despite these advances, LLMs still struggle to reason using molecular structural information.…

We introduce QMBench, a comprehensive benchmark designed to evaluate the capability of large language model agents in quantum materials research. This specialized benchmark assesses the model's ability to apply condensed matter physics…

Multimodal Large Language Models (MLLMs) excel at recognizing individual visual elements and reasoning over simple linear diagrams. However, when faced with complex topological structures involving branching paths, converging flows, and…

There is widespread optimism that frontier Large Language Models (LLMs) and LLM-augmented systems have the potential to rapidly accelerate scientific discovery across disciplines. Today, many benchmarks exist to measure LLM knowledge and…

Molecular docking plays a crucial role in predicting the binding mode of ligands to target proteins, and covalent interactions, which involve the formation of a covalent bond between the ligand and the target, are particularly valuable due…

Predicting molecular properties is essential for drug discovery, and computational methods can greatly enhance this process. Molecular graphs have become a focus for representation learning, with Graph Neural Networks (GNNs) widely used.…

Machine learning models are typically evaluated by computing similarity with reference annotations and trained by maximizing similarity with such. Especially in the biomedical domain, annotations are subjective and suffer from low inter-…

With recent advances in Multimodal Large Language Models (MLLMs), grounding and referring capabilities have gained increasing attention for achieving detailed understanding and flexible user interaction. However, these capabilities still…

Artificial Intelligence models have demonstrated significant success in diagnosing skin diseases, including cancer, showing the potential to assist clinicians in their analysis. However, the interpretability of model predictions must be…

Multilingual NLP is often treated as a route to global inclusion, but linguistic coverage and cultural competence frequently diverge. This paper synthesizes over 50 papers spanning multilingual performance inequality, cross-lingual…

Referring Expression Comprehension (REC) is a popular multimodal task that aims to accurately detect target objects within a single image based on a given textual expression. However, due to the limitations of earlier models, traditional…

Multimodal Large Language Models (MLLMs) have emerged as powerful tools for chart comprehension. However, they heavily rely on extracted content via OCR, which leads to numerical hallucinations when chart textual annotations are sparse.…

Pretrained neural networks have attracted significant interest in chemistry and small molecule drug design. Embeddings from these models are widely used for molecular property prediction, virtual screening, and small data learning in…

The rapid development of Multi-modality Large Language Models (MLLMs) has navigated a paradigm shift in computer vision, moving towards versatile foundational models. However, evaluating MLLMs in low-level visual perception and…

Molecular docking is an essential tool for drug design. It helps the scientist to rapidly know if two molecules, respectively called ligand and receptor, can be combined together to obtain a stable complex. We propose a new multi-objective…

Artificial Intelligence predicts drug properties by encoding drug molecules, aiding in the rapid screening of candidates. Different molecular representations, such as SMILES and molecule graphs, contain complementary information for…

Self-supervised learning has recently gained growing interest in molecular modeling for scientific tasks such as AI-assisted drug discovery. Current studies consider leveraging both 2D and 3D molecular structures for representation…

The widespread application of Artificial Intelligence (AI) techniques has significantly influenced the development of new therapeutic agents. These computational methods can be used to design and predict the properties of generated…