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Aprendizaje automático para la ciencia molecular y de materiales

Keith T Butler¹, Daniel W Davies², Hugh Cartwright³

¹ISIS Facility, Rutherford Appleton Laboratory, Harwell Campus, Harwell, UK.

|July 27, 2018

Resumen

Este resumen es generado por máquina.

El aprendizaje automático está avanzando en las ciencias químicas al proporcionar nuevas técnicas para la investigación. La inteligencia artificial acelerará el diseño, la síntesis y la aplicación de moléculas y materiales.

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Área de la Ciencia:

Ciencias químicas
Ciencias de los materiales
Química computacional

Sus antecedentes:

El aprendizaje automático (ML) ofrece herramientas poderosas para la investigación química compleja.
La integración del aprendizaje automático en las ciencias químicas es un área de rápido crecimiento.

Objetivo del estudio:

Resumir los avances recientes en las aplicaciones de aprendizaje automático dentro de las ciencias químicas.
Describir las técnicas de ML adecuadas para las cuestiones de investigación química.
Identificar las futuras direcciones de investigación en este campo interdisciplinario.

Principales métodos:

Revisión de las metodologías actuales de aprendizaje automático aplicables a la química.
Análisis de las técnicas de ML para el diseño molecular, la predicción de síntesis y la caracterización de materiales.
Exploración de enfoques impulsados por la IA en la investigación química.

Principales resultados:

Identificación de las técnicas clave de aprendizaje automático relevantes para las ciencias químicas.
Visión general del estado actual y el potencial de ML para acelerar el descubrimiento químico.
Destacando las áreas en las que la IA puede tener un impacto significativo en el campo.

Conclusiones:

El aprendizaje automático es una tecnología transformadora para las ciencias químicas.
La IA está preparada para acelerar todo el ciclo de vida de las moléculas y materiales, desde el diseño hasta la aplicación.
La investigación y la integración continuas del aprendizaje automático impulsarán la innovación en química y ciencia de los materiales.