相关论文: SynCraft: Guiding Large Language Models to Predict…

Generative machine learning models for exploring chemical space have shown immense promise, but many molecules they generate are too difficult to synthesize, making them impractical for further investigation or development. In this work, we…

Language models are revolutionizing the biochemistry domain, assisting scientists in drug design and chemical synthesis with high efficiency. Yet current approaches struggle between small language models prone to hallucination and limited…

The disconnect between AI-generated molecules with desirable properties and their synthetic feasibility remains a critical bottleneck in computational discovery of drugs and materials. While generative AI has accelerated the proposal of…

The field of natural language processing (NLP) has witnessed a transformative shift with the emergence of large language models (LLMs), revolutionizing various language tasks and applications, and the integration of LLM into specialized…

We introduce SynFormer, a generative modeling framework designed to efficiently explore and navigate synthesizable chemical space. Unlike traditional molecular generation approaches, we generate synthetic pathways for molecules to ensure…

Computer-aided synthesis planning (CASP) has long been envisioned as a complementary tool for synthetic chemists. However, existing frameworks often lack mechanisms to allow interaction with human experts, limiting their ability to…

The scarcity of high-quality, logically annotated video datasets remains a primary bottleneck in advancing Multi-Modal Large Language Models (MLLMs) for the medical domain. Traditional manual annotation is prohibitively expensive and…

Software engineers mainly write code by editing existing programs. In contrast, language models (LMs) autoregressively synthesize programs in a single pass. One explanation for this is the scarcity of sequential edit data. While…

This paper introduces SceneCraft, a Large Language Model (LLM) Agent converting text descriptions into Blender-executable Python scripts which render complex scenes with up to a hundred 3D assets. This process requires complex spatial…

The effectiveness of Contrastive Language-Image Pre-training (CLIP) models critically depends on the semantic diversity and quality of their training data. However, while existing synthetic data generation methods primarily focus on…

Pre-trained Large Language Models (LLMs) are beginning to dominate the discourse around automatic code generation with natural language specifications. In contrast, the best-performing synthesizers in the domain of formal synthesis with…

While automated chemical tools excel at specific tasks, they have struggled to capture the strategic thinking that characterizes expert chemical reasoning. Here we demonstrate that large language models (LLMs) can serve as powerful tools…

Prompt learning is a powerful technique for transferring Vision-Language Models (VLMs) such as CLIP to downstream tasks. However, the prompt-based methods that are fine-tuned solely with base classes may struggle to generalize to novel…

Designing synthetically accessible molecules and recommending analogs to unsynthesizable molecules are important problems for accelerating molecular discovery. We reconceptualize both problems using ideas from program synthesis. Drawing…

Large language models (LLMs) are beginning to reshape how chemists plan and run reactions in organic synthesis. Trained on millions of reported transformations, these text-based models can propose synthetic routes, forecast reaction…

Large language models (LLMs) offer significant potential to accelerate systematic literature reviews (SLRs), yet current approaches often rely on brittle, manually crafted prompts that compromise reliability and reproducibility. This…

Database research and the development of learned query optimisers rely heavily on realistic SQL workloads. Acquiring real-world queries is increasingly difficult, however, due to strict privacy regulations, and publicly released anonymised…

This survey reviews how large language models (LLMs) are transforming synthetic training data generation in both natural language and code domains. By producing artificial but task-relevant examples, these models can significantly augment…

The development of clinical-grade artificial intelligence in pathology is limited by the scarcity of diverse, high-quality annotated datasets. Generative models offer a potential solution but suffer from semantic instability and…

Despite their ability to understand chemical knowledge, large language models (LLMs) remain limited in their capacity to propose novel molecules with desired functions (e.g., drug-like properties). In addition, the molecules that LLMs…