相关论文: SynKB: Semantic Search for Synthetic Procedures

In this paper, we present a novel approach to knowledge extraction and retrieval using Natural Language Processing (NLP) techniques for material science. Our goal is to automatically mine structured knowledge from millions of research…

This paper presents a new technique for automatically synthesizing SQL queries from natural language. Our technique is fully automated, works for any database without requiring additional customization, and does not require users to know…

The task of searching through patent documents is crucial for chemical patent recommendation and retrieval. This can be enhanced by creating a patent knowledge base (ChemPatKB) to aid in prior art searches and to provide a platform for…

The development of synthesis procedures remains a fundamental challenge in materials discovery, with procedural knowledge scattered across decades of scientific literature in unstructured formats that are challenging for systematic…

We present SynRXN, a unified benchmarking framework and open-data resource for computer-aided synthesis planning (CASP). SynRXN decomposes end-to-end synthesis planning into five task families, covering reaction rebalancing, atom-to-atom…

We propose a novel approach to program synthesis, focusing on synthesizing database queries. At a high level, our proposed algorithm takes as input a sketch with soft constraints encoding user intent, and then iteratively interacts with the…

Document databases are increasingly popular in various applications, but their queries are challenging to write due to the flexible and complex data model underlying document databases. This paper presents a synthesis technique that aims to…

The advancement of machine learning and the availability of large-scale reaction datasets have accelerated the development of data-driven models for computer-aided synthesis planning (CASP) in the past decade. Here, we detail the newest…

Procedural knowledge describes how to accomplish tasks and mitigate problems. Such knowledge is commonly held by domain experts, e.g. operators in manufacturing who adjust parameters to achieve quality targets. To the best of our knowledge,…

We introduce the reactive synthesis competition (SYNTCOMP), a long-term effort intended to stimulate and guide advances in the design and application of synthesis procedures for reactive systems. The first iteration of SYNTCOMP is based on…

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…

In recent years, more people have seen their work depend on data manipulation tasks. However, many of these users do not have the background in programming required to write complex programs, particularly SQL queries. One way of helping…

Retrosynthesis analysis is pivotal yet challenging in drug discovery and organic chemistry. Despite the proliferation of computational tools over the past decade, AI-based systems often fall short in generalizing across diverse reaction…

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…

Materials science literature contains millions of materials synthesis procedures described in unstructured natural language text. Large-scale analysis of these synthesis procedures would facilitate deeper scientific understanding of…

Modern computer-assisted synthesis planning (CASP) systems show promises at generating chemically valid reaction steps but struggle to incorporate strategic considerations such as convergent assembly, protecting group minimization, and…

Generative artificial intelligence has revolutionized the exploration of chemical space, yet a critical bottleneck remains that a substantial fraction of generated molecules is synthetically inaccessible. Current solutions, such as post-hoc…

Programming-by-example (PBE) is a synthesis paradigm that allows users to generate functions by simply providing input-output examples. While a promising interaction paradigm, synthesis is still too slow for realtime interaction and more…

Many programs that interact with a database need to undergo schema refactoring several times during their life cycle. Since this process typically requires making significant changes to the program's implementation, schema refactoring is…

Computational synthesis planning approaches have achieved recent success in organic chemistry, where tabulated synthesis procedures are readily available for supervised learning. The syntheses of inorganic materials, however, exist…