10 accepted papers
Molecular evolution is the process of simulating the natural evolution of molecules in chemical space to explore potential molecular structures and properties. The relationships between similar molecules are often described through transformations such as adding, deleting, and modifying atoms and ch
Molecular representation learning aims to learn vector embeddings that capture molecular structure and geometry, thereby enabling property prediction and downstream scientific applications. In many AI for science tasks, labeled data are expensive to obtain and therefore limited in availability. Unde
The prediction of compound–protein interactions (CPIs) is crucial for drug discovery. Most existing CPI prediction models rely on protein sequence information as input. However, in early-stage drug development, particularly in phenotype-driven studies or compound-response analyses, proteins are oft
We proposes a novel visual tokenizer by combining high-level semantic tokens and low-level pixel tokens to represent images, aiming to address the challenges of image-to-sequence conversion for Large Language Models (LLMs). Existing visual tokenizers, such as VQ-VAE and diffusion-based models, eithe
Antibody design remains a critical challenge in therapeutic and diagnostic development, particularly for complex antigens with diverse binding interfaces. Current computational methods face two main limitations: (1) capturing geometric features while preserving symmetries, and (2) generalizing novel
Generative large language models are crucial in natural language processing, but they are vulnerable to backdoor attacks, where subtle triggers compromise their behavior. Although backdoor attacks against LLMs are constantly emerging, existing benchmarks remain limited in terms of sufficient coverag…
Supervised fine-tuning (SFT) is a common approach to improve the domain-specific question-answering (QA) performance of large language models (LLMs). However, recent literature reveals that due to the conflicts between LLMs’ internal knowledge and the context knowledge of training data, vanilla SFT…
In this work, we address the new challenge of open-vocabulary fine-grained hand action detection, which aims to recognize hand actions from both known and novel categories using textual descriptions. Traditional hand action detection methods are limited to closed-set detection, making it difficult f
Chain-of-thought (CoT) reasoning has exhibited impressive performance in language models for solving complex tasks and answering questions. However, many real-world questions require multi-modal information, such as text and images. Previous research on multi-modal CoT has primarily focused on extra…
Conventional deep learning methods typically employ supervised learning for drug response prediction (DRP). This entails dependence on labeled response data from drugs for model training. However, practical applications in the preclinical drug screening phase demand that DRP models predict responses…