Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence
Nature Communications, 2021. [All Versions]. This paper addresses the problem of new Single-atom-alloy catalysts (SAACs) discovery by applying a compressed-sensing data-analytics approach parameterized with density-functional inputs.
- from
- AGI & CoCoSci
- added
- 2026-10-10
- likes
- 0
similar
-
Language models and protocol standardization guidelines for accelerating synthesis planning in heterogeneous catalysis nature.com
Nature Communications, 2023. [All Versions]. This paper introduces a transformer model for automated synthesis protocol analysis in catalyst discovery, exemplified using single-atom heterogeneous catalysts (SACs), a rapidly expanding catalyst family. The model adeptly converts…
-
Artificial intelligence driven design of catalysts and materials for ring opening polymerization using a… nature.com
Nature Communications, 2023. [All Versions]. [Project]. Advances in machine learning (ML) and automated experimentation are poised to vastly accelerate research in polymer science. Data representation is a critical aspect for enabling ML integration in research workflows, yet…
-
AlphaFlow: autonomous discovery and optimization of multi-step chemistry using a self-driven fluidic lab guided by… nature.com
Nature Communications, 2023. [All Versions]. Closed-loop, autonomous experimentation enables accelerated and material-efficient exploration of large reaction spaces without the need for user intervention. However, autonomous exploration of advanced materials with complex…
-
An autonomous laboratory for the accelerated synthesis of novel materials nature.com
Nature, 2023. [All Versions]. This paper introduces the A-Lab, an autonomous laboratory for the solid-state synthesis of inorganic powders. This platform uses computations, historical data from the literature, machine learning (ML) and active learning to plan and interpret the…
-
An integrated self-optimizing programmable chemical synthesis and reaction engine nature.com
Nature Communications, 2024. [All Versions]. Robotic platforms for chemistry are developing rapidly but most systems are not currently able to adapt to changing circumstances in real-time. This paper presents a dynamically programmable system capable of making, optimizing, and…
-
Artificial Intelligence for Retrosynthetic Planning Needs Both Data and Expert Knowledge pubs.acs.org
Journal of the American Chemical Society, 2024. [All Versions]. The development of AI synthesis planners trained solely on reaction-example-data has stagnated and is not on par with the performance of “hybrid” algorithms combining AI with expert knowledge. This Perspective…
AGI & CoCoSci › Papers > Science Logology > AI Assisted Research: “Nature Communications, 2021. [All Versions]. This paper addresses the problem of new Single-atom-alloy catalysts (SAACs) discovery by applying a compressed-sensing data-analytics approach parameterized with density-functional inputs.”