相关论文: Bridging Chemists and AI: An Expert-Augmented Fram…

Determining whether a molecule can be synthesized is crucial in chemistry and drug discovery, as it guides experimental prioritization and molecule ranking in de novo design tasks. Existing scoring approaches to assess synthetic feasibility…

Assessing whether a molecule can be synthesised is a primary task in drug discovery. It enables computational chemists to filter for viable compounds or bias molecular generative models. The notion of synthesisability is dynamic as it…

AI-driven automated scoring systems offer scalable and efficient means of evaluating complex student-generated responses. Yet, despite increasing demand for transparency and interpretability, the field has yet to develop a widely accepted…

With the proliferation of increasingly complicated Deep Learning architectures, data synthesis is a highly promising technique to address the demand of data-hungry models. However, reliably assessing the quality of a 'synthesiser' model's…

Machine learning models are often implemented in cohort with humans in the pipeline, with the model having an option to defer to a domain expert in cases where it has low confidence in its inference. Our goal is to design mechanisms for…

In this study, we introduced a new benchmark consisting of a curated dataset and a defined evaluation process to assess the compositional reasoning capabilities of large language models within the chemistry domain. We designed and validated…

Chemical synthesis remains a critical bottleneck in the discovery and manufacture of functional small molecules. AI-based synthesis planning models could be a potential remedy to find effective syntheses, and have made progress in recent…

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…

Process Outcome Prediction entails predicting a discrete property of an unfinished process instance from its partial trace. High-capacity outcome predictors discovered with ensemble and deep learning methods have been shown to achieve top…

Retrosynthesis is the task of breaking down a chemical compound recursively step-by-step into molecular precursors until a set of commercially available molecules is found. Consequently, the goal is to provide a valid synthesis route for a…

Retrosynthesis is essential for designing synthetic pathways for complex molecules and can be revolutionized by AI to automate and accelerate chemical synthesis planning for drug discovery and materials science. Here, we propose a…

Deep Research Agents (DRAs) aim to answer complex questions by searching the web, checking evidence, and synthesizing conclusions across heterogeneous sources. We introduce a category-theoretic framework for evaluating and improving such…

Conventional automated decision-support systems often prioritize predictive accuracy, overlooking the complexities of real-world settings where stakeholders' preferences may diverge or conflict. This can lead to outcomes that disadvantage…

The prediction of chemical synthesis pathways plays a pivotal role in materials science research. Challenges, such as the complexity of synthesis pathways and the lack of comprehensive datasets, currently hinder our ability to predict these…

Designing synthetic routes for novel molecules is pivotal in various fields like medicine and chemistry. In this process, researchers need to explore a set of synthetic reactions to transform starting molecules into intermediates step by…

The task here is to predict the toxicological activity of chemical compounds based on the Tox21 dataset, a benchmark in computational toxicology. After a domain-specific overview of chemical toxicity, we discuss current computational…

Distilling data into compact and interpretable analytic equations is one of the goals of science. Instead, contemporary supervised machine learning methods mostly produce unstructured and dense maps from input to output. Particularly in…

AI agents hold growing promise for accelerating scientific discovery; yet, a lack of frontier evaluations hinders adoption into real workflows. Expert-written benchmarks have proven effective at measuring AI reasoning, but most at this…

Traditional models grounded in first principles often struggle with accuracy as the system's complexity increases. Conversely, machine learning approaches, while powerful, face challenges in interpretability and in handling physical…

Retrosynthesis prediction aims to infer the reactant molecule based on a given product molecule, which is a fundamental task in chemical synthesis. However, existing models rely on static pattern-matching paradigm, which limits their…