相关论文: BatGPT-Chem: A Foundation Large Model For Retrosyn…

Leveraging artificial intelligence for automatic retrosynthesis speeds up organic pathway planning in digital laboratories. However, existing deep learning approaches are unexplainable, like "black box" with few insights, notably limiting…

We present an extension of our Molecular Transformer architecture combined with a hyper-graph exploration strategy for automatic retrosynthesis route planning without human intervention. The single-step retrosynthetic model sets a new state…

Chemical reaction prediction, involving forward synthesis and retrosynthesis prediction, is a fundamental problem in organic synthesis. A popular computational paradigm formulates synthesis prediction as a sequence-to-sequence translation…

Large pretrained models such as GPT-3 have had tremendous impact on modern natural language processing by leveraging self-supervised learning to learn salient representations that can be used to readily finetune on a wide variety of…

Despite the growing adoption of large language models (LLMs) in academic workflows, their capabilities remain limited in supporting high-quality scientific writing. Most existing systems are designed for general-purpose scientific text…

The field of computer-aided synthesis planning (CASP) has seen rapid advancements in recent years, achieving significant progress across various algorithmic benchmarks. However, chemists often encounter numerous infeasible reactions when…

The rapid advancement in artificial intelligence and natural language processing has led to the development of large-scale datasets aimed at benchmarking the performance of machine learning models. Herein, we introduce 'RetChemQA,' a…

Retrosynthesis prediction is fundamental to drug discovery and chemical synthesis, requiring the identification of reactants that can produce a target molecule. Current template-free methods struggle to capture the structural invariance…

For over half a century, computer-aided structural elucidation systems (CASE) for organic compounds have relied on complex expert systems with explicitly programmed algorithms. These systems are often computationally inefficient for complex…

Catalysts are essential for accelerating chemical reactions and enhancing selectivity, which is crucial for the sustainable production of energy, materials, and bioactive compounds. Catalyst discovery is fundamental yet challenging in…

While machine learning has transformed polymer design by enabling rapid property prediction and candidate generation, translating these designs into experimentally realizable materials remains a critical challenge. Traditionally, the…

Synthesis planning is the process of recursively decomposing target molecules into available precursors. Computer-aided retrosynthesis can potentially assist chemists in designing synthetic routes, but at present it is cumbersome and…

AI-based computer-aided synthesis planning (CASP) systems are in demand as components of AI-driven drug discovery workflows. However, the high latency of such CASP systems limits their utility for high-throughput synthesizability screening…

This paper presents a comprehensive evaluation of the code generation capabilities of ChatGPT, a prominent large language model, compared to human programmers. A novel dataset of 131 code-generation prompts across 5 categories was curated…

The conversational artificial-intelligence (AI) technology ChatGPT has become one of the most widely used natural language processing tools. With thousands of published papers demonstrating its applications across various industries and…

BatGPT is a large-scale language model designed and trained jointly by Wuhan University and Shanghai Jiao Tong University. It is capable of generating highly natural and fluent text in response to various types of input, including text…

Discovery of novel and promising materials is a critical challenge in the field of chemistry and material science, traditionally approached through methodologies ranging from trial-and-error to machine learning-driven inverse design. Recent…

The ability to reason beyond established knowledge allows Organic Chemists to solve synthetic problems and to invent novel transformations. Here, we propose a model which mimics chemical reasoning and formalises reaction prediction as…

Quantitative backtesting is essential for evaluating trading strategies but remains hampered by high technical barriers and limited scalability. While Large Language Models (LLMs) offer a transformative path to automate this complex,…

Retrosynthesis involves determining a sequence of reactions to synthesize complex molecules from simpler precursors. As this poses a challenge in organic chemistry, machine learning has offered solutions, particularly for predicting…