Un nuevo algoritmo impulsa el uso de la IA en las ciencias de los materiales
- 30 de diciembre de 2021
- Publicado por: Juan Manuel
- Categoría: novedades

17.12.2021 – Technische Universität Berlin
Seguimiento de la acción fantasmal a distancia: Un nuevo algoritmo de Deep Learning aprende la dinámica molecular compleja
El uso de la IA en las ciencias clásicas, como la química, la física o las matemáticas, sigue siendo en gran medida un territorio inexplorado. Investigadores del Instituto de Berlín para la Fundación del Aprendizaje y los Datos (BIFOLD) de la Universidad Técnica de Berlín y de Google Research han desarrollado con éxito un algoritmo para predecir con precisión y eficacia el estado de energía potencial de las moléculas individuales utilizando datos de la mecánica cuántica. Sus hallazgos, que ofrecen oportunidades totalmente nuevas para los científicos de materiales, se han publicado ahora en el artículo “SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects” en Nature Communications.
“La mecánica cuántica, entre otras cosas, examina las propiedades químicas y físicas de una molécula basándose en la disposición espacial de sus átomos. Las reacciones químicas se producen en función de cómo interactúan varias moléculas entre sí y son un proceso multidimensional”, explica el codirector de BIFOLD, el Dr. Klaus-Robert Müller. Ser capaz de predecir y modelizar los pasos individuales de una reacción química a nivel molecular o incluso atómico es un sueño largamente acariciado por muchos científicos de materiales.
Cada átomo individual en el punto de mira
La superficie de energía potencial, que se refiere a la dependencia de la energía de una molécula de la disposición de sus núcleos atómicos, desempeña un papel clave en la reactividad química. El conocimiento de la superficie de energía potencial exacta de una molécula permite a los investigadores simular el movimiento de los átomos individuales, por ejemplo durante una reacción química. De este modo, pueden comprender mejor las propiedades mecánicas cuánticas y dinámicas de los átomos y predecir con precisión los procesos de reacción y sus resultados. “Imagine la superficie de energía potencial como un paisaje con montañas y valles. Como una canica que rueda sobre una versión en miniatura de este paisaje, el movimiento de los átomos viene determinado por los picos y valles de la superficie de energía potencial: esto se llama dinámica molecular”, explica el Dr. Oliver Unke, investigador de Google Research en Berlín.
A diferencia de muchos otros campos de aplicación del aprendizaje automático, en los que existe un suministro casi ilimitado de datos para la IA, por lo general sólo se dispone de muy pocos datos de referencia de la mecánica cuántica para predecir las superficies de energía potencial, datos que sólo se obtienen mediante una enorme potencia de cálculo. “Por un lado, la modelización matemática exacta de las propiedades dinámicas moleculares puede ahorrar la necesidad de realizar experimentos de laboratorio costosos y que requieren mucho tiempo. Por otro lado, sin embargo, requiere una potencia de cálculo desproporcionadamente alta. Esperamos que nuestro novedoso algoritmo de aprendizaje profundo -un modelo de transformador que tiene en cuenta la carga y el espín de la molécula- conduzca a nuevos descubrimientos en química, biología y ciencia de los materiales, al tiempo que requiere una potencia de cálculo significativamente menor”, afirma Müller.
Para lograr una eficiencia de datos especialmente alta, el nuevo modelo de aprendizaje profundo de los investigadores combina la IA con las leyes físicas conocidas. Esto permite describir con precisión ciertos aspectos de la superficie de energía potencial con fórmulas físicas sencillas. En consecuencia, el nuevo método aprende solo aquellas partes de la superficie de energía potencial para las que no se dispone de una descripción matemática sencilla, ahorrando potencia de cálculo. “Esto es extremadamente práctico. La IA sólo necesita aprender lo que nosotros mismos no conocemos de la física”, explica Müller.
Separación espacial de causas y efectos
Otra característica especial es que el algoritmo también puede describir interacciones no locales. La “no localidad” en este contexto significa que un cambio en un átomo, en una posición geométrica concreta de la molécula, puede afectar a átomos en una posición geométrica molecular espacialmente separada. Debido a la separación espacial de la causa y el efecto -algo a lo que Albert Einstein se refería como “acción fantasmal a distancia”-, estas propiedades de los sistemas cuánticos son especialmente difíciles de aprender para la IA. Los investigadores resolvieron este problema utilizando un transformador, un método desarrollado originalmente para el procesamiento automático del lenguaje y los textos o imágenes. “El significado de una palabra o frase en un texto depende con frecuencia del contexto. La información contextual relevante puede estar situada en una sección completamente diferente del texto. En cierto sentido, el lenguaje también es no local”, explica Müller. Con la ayuda de este transformador, los científicos también pueden diferenciar entre los distintos estados electrónicos de una molécula, como el espín y la carga. “Esto es relevante, por ejemplo, para los procesos físicos de las células solares, en los que una molécula absorbe la luz y se coloca así en un estado electrónico diferente”, explica Oliver Unke.
Fuente: Química.es
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