相关论文: RTMol: Rethinking Molecule-text Alignment in a Rou…

Reranking is a critical component in many information retrieval pipelines. Despite remarkable progress in text-only settings, multimodal reranking remains challenging, particularly when the candidate set contains hybrid text and image…

There is increasing adoption of artificial intelligence in drug discovery. However, existing studies use machine learning to mainly utilize the chemical structures of molecules but ignore the vast textual knowledge available in chemistry.…

Large language models (LLMs) often struggle to use tools reliably in domain-specific settings, where APIs may be idiosyncratic, under-documented, or tailored to private workflows. This highlights the need for effective adaptation to…

We introduce a machine-learning (ML) framework for high-throughput benchmarking of diverse representations of chemical systems against datasets of materials and molecules. The guiding principle underlying the benchmarking approach is to…

Machine learning (ML) enables accurate and fast molecular property predictions, which are of interest in drug discovery and material design. Their success is based on the principle of similarity at its heart, assuming that similar molecules…

Representing molecular structures effectively in chemistry remains a challenging task. Language models and graph-based models are extensively utilized within this domain, consistently achieving state-of-the-art results across an array of…

Quality estimation (QE) is the task of automatically evaluating the quality of translations without human-translated references. Calculating BLEU between the input sentence and round-trip translation (RTT) was once considered as a metric…

Molecules are graphs, but large language models~(LLMs) are usually asked to reason about them through linear strings. The most popular molecular representation, SMILES, compresses atoms, bonds, branches and rings into a compact sequence in…

Large Language Models (LLMs) have shown growing potential in molecular sciences, but they often produce chemically inaccurate descriptions and struggle to recognize or justify potential errors. This raises important concerns about their…

The intersection of AI and legal systems presents a growing need for tools that support legal education, particularly in under-resourced languages such as Romanian. In this work, we aim to evaluate the capabilities of Large Language Models…

Large Language Models demonstrate substantial promise for advancing scientific discovery, yet their deployment in disciplines demanding factual precision and specialized domain constraints presents significant challenges. Within molecular…

Effective representation of molecules is a crucial factor affecting the performance of artificial intelligence models. This study introduces a flexible, fragment-based, multiscale molecular representation framework called t-SMILES…

Applications of machine learning in chemistry are often limited by the scarcity and expense of labeled data, restricting traditional supervised methods. In this work, we introduce a framework for molecular reasoning using general-purpose…

End-to-end speech-to-text translation typically suffers from the scarcity of paired speech-text data. One way to overcome this shortcoming is to utilize the bitext data from the Machine Translation (MT) task and perform Multi-Task Learning…

Optical chemical structure recognition (OCSR) translates molecular images into machine-readable representations like SMILES strings or molecular graphs, but remains challenging in real-world documents due to inexhaustible variations in…

Large language models (LLMs) have achieved impressive results across a range of natural language processing tasks, but their potential to generate harmful content has raised serious safety concerns. Current toxicity detectors primarily rely…

Large Language Models (LLMs) have demonstrated exceptional proficiency in text understanding and embedding tasks. However, their potential in multimodal representation, particularly for item-to-item (I2I) recommendations, remains…

Automatic evaluation on low-resource language translation suffers from a deficiency of parallel corpora. Round-trip translation could be served as a clever and straightforward technique to alleviate the requirement of the parallel…

Recent advances in molecular representation integrates molecular topological and visual modalities, opening new avenues for precise Molecular Relational Learning (MRL). Existing MRL methods focus on intra-domain modeling, and their inherent…

Molecule generation and optimization is a fundamental task in chemical domain. The rapid development of intelligent tools, especially large language models (LLMs) with powerful knowledge reserves and interactive capabilities, has provided…