相关论文: SynKB: Semantic Search for Synthetic Procedures

Thanks to the development of the Semantic Web, a lot of new structured data has become available on the Web in the form of knowledge bases (KBs). Making this valuable data accessible and usable for end-users is one of the main goals of…

In this work, we present scikit-fingerprints, a Python package for computation of molecular fingerprints for applications in chemoinformatics. Our library offers an industry-standard scikit-learn interface, allowing intuitive usage and easy…

In artificial intelligence (AI), knowledge is the information required by an intelligent system to accomplish tasks. While traditional knowledge bases use discrete, symbolic representations, detecting knowledge encoded in the continuous…

Program synthesis techniques construct or infer programs from user-provided specifications, such as input-output examples. Yet most specifications, especially those given by end-users, leave the synthesis problem radically ill-posed,…

Probabilistic programs are key to deal with uncertainty in e.g. controller synthesis. They are typically small but intricate. Their development is complex and error prone requiring quantitative reasoning over a myriad of alternative…

Syntax-Guided Synthesis (SyGuS) is the computational problem of finding an implementation f that meets both a semantic constraint given by a logical formula phi in a background theory T, and a syntactic constraint given by a grammar G,…

The number of published research papers has experienced exponential growth in recent years, which makes it crucial to develop new methods for efficient and versatile information extraction and knowledge discovery. To address this need, we…

The synthesis of complex natural products remains one of the grand challenges of organic chemistry. We present DeepRetro, a major advancement in computational retrosynthesis that enables the discovery of viable synthetic routes for complex…

In this work, we present RePlaChem, a software library for reducing detailed large-scale plasma chemical mechanisms to smaller skeletal ones. The library parses a plasma chemical mechanism in the well-established format compatible with the…

Probabilistic relational models provide a well-established formalism to combine first-order logic and probabilistic models, thereby allowing to represent relationships between objects in a relational domain. At the same time, the field of…

This paper develops a new framework for program synthesis, called semantics-guided synthesis (SemGuS), that allows a user to provide both the syntax and the semantics for the constructs in the language. SemGuS accepts a recursively defined…

Document-level knowledge graph (KG) construction faces a fundamental scaling challenge: existing methods either rely on expensive large language models (LLMs), making them economically nonviable for large-scale corpora, or employ smaller…

Relational databases play an important role in business, science, and more. However, many users cannot fully unleash the analytical power of relational databases, because they are not familiar with database languages such as SQL. Many…

Synthcity is an open-source software package for innovative use cases of synthetic data in ML fairness, privacy and augmentation across diverse tabular data modalities, including static data, regular and irregular time series, data with…

Existing differentially private (DP) synthetic data generation mechanisms typically assume a single-source table. In practice, data is often distributed across multiple tables with relationships across tables. In this paper, we introduce…

Logics of knowledge and knowledge-based programs provide a way to give abstract descriptions of solutions to problems in fault-tolerant distributed computing, and have been used to derive optimal protocols for these problems with respect to…

We present a system that allows a user to search a large linguistically annotated corpus using syntactic patterns over dependency graphs. In contrast to previous attempts to this effect, we introduce a light-weight query language that does…

Synthetic data has gained significant momentum thanks to sophisticated machine learning tools that enable the synthesis of high-dimensional datasets. However, many generation techniques do not give the data controller control over what…

Progress in the field of machine learning has been fueled by the introduction of benchmark datasets pushing the limits of existing algorithms. Enabling the design of datasets to test specific properties and failure modes of learning…

Sampled structure sequences obtained, for instance, from real-time reactivity explorations or first-principles molecular dynamics simulations contain valuable information about chemical reactivity. Eventually, such sequences allow for the…