Video Experimental Relacionado
Updated: Jul 9, 2025
13:19
Deep Neural Networks for Image-Based Dietary Assessment
Published on: March 13, 2021
9.2K
Escalar el aprendizaje profundo para el descubrimiento de materiales
Amil Merchant1, Simon Batzner2, Samuel S Schoenholz2
1Google DeepMind, Mountain View, CA, USA. amilmerchant@google.com.
Nature
|November 29, 2023
Resumen
El aprendizaje profundo con redes de gráficos acelera el descubrimiento de cristales inorgánicos diez veces, identificando 2.2 millones de nuevos materiales estables. Este avance amplía significativamente el panorama conocido de materiales estables para aplicaciones tecnológicas.
Área de la Ciencia:
- Ciencias de los materiales
- Química computacional
- Inteligencia artificial
Sus antecedentes:
- El descubrimiento tradicional de cristales inorgánicos se basa en costosos métodos de prueba y error, lo que dificulta el rápido avance tecnológico.
- Los modelos de aprendizaje profundo han demostrado un poder predictivo significativo en varios dominios científicos, lo que sugiere un potencial para aplicaciones de la ciencia de los materiales.
Objetivo del estudio:
- Desarrollar y aplicar redes de gráficos a gran escala para mejorar significativamente la eficiencia y el alcance del descubrimiento de cristales inorgánicos.
- Identificar nuevas estructuras cristalinas estables más allá de la intuición química humana y expandir el paisaje de materiales conocidos.
Principales métodos:
- Red de gráficos de entrenamiento en un conjunto de datos de 48.000 cristales estables conocidos.
- Utilizando el aprendizaje profundo a escala para predecir y descubrir nuevas estructuras cristalinas estables.
- Realizar cientos de millones de cálculos de principios básicos para validar la estabilidad y las propiedades.
Principales resultados:
- Logró una mejora de orden de magnitud en la eficiencia de descubrimiento de materiales.
- Identificó 2,2 millones de nuevas estructuras cristalinas estables, muchas desconocidas anteriormente.
- 736 de las estructuras estables descubiertas han sido validadas experimentalmente.
- Desarrolló potenciales interatómicos aprendidos de alta precisión para simulaciones de dinámica molecular.
Conclusiones:
- Las redes de gráficos a gran escala representan un cambio de paradigma en el descubrimiento de materiales, superando las limitaciones de los métodos tradicionales.
- Los materiales descubiertos ofrecen un gran potencial para aplicaciones en energía limpia, procesamiento de información y más allá.
- El marco computacional desarrollado y los materiales descubiertos aceleran los avances científicos y la innovación tecnológica.
Videos de Conceptos Relacionados
01:20Deconvolution
162
Deconvolution, also known as inverse filtering, is the process of extracting the impulse response from known input and output signals. This technique is vital in scenarios where the system's characteristics are unknown, and they must be inferred from the observable signals.
Deconvolution involves several mathematical techniques to derive the impulse response. One common approach is polynomial division. In this method, the input and output sequences are treated as coefficients of...
Deconvolution involves several mathematical techniques to derive the impulse response. One common approach is polynomial division. In this method, the input and output sequences are treated as coefficients of...
162
01:37Super-resolution Fluorescence Microscopy
7.0K
Super-resolution fluorescence microscopy (SRFM) provides a better resolution than conventional fluorescence microscopy by reducing the point spread function (PSF). PSF is the light intensity distribution from a point that causes it to appear blurred. Due to PSF, each fluorescing point appears bigger than its actual size, and it is the PSF interference of nearby fluorophores that causes the blurred image. Various approaches to achieving higher resolution through SRFM have recently been...
7.0K
00:56Extraction: Advanced Methods
450
Metal ions can be separated from one another by complexation with organic ligands–the chelating agent– to form uncharged chelates. Here, the chelating agent must contain hydrophobic groups and behave as a weak acid, losing a proton to bind with the metal. Since most organic ligands used in this process are insoluble or undergo oxidation in the aqueous phase, the chelating agent is initially added to the organic phase and extracted into the aqueous phase. The metal-ligand complex is...
450
01:20Downsampling
162
When considering a sampled sequence with zero values between sampling instants, one can replace it by taking every N-th value of the sequence. At these integer multiples of N, the original and sampled sequences coincide. This process, known as decimation, involves extracting every N-th sample from a sequence, thereby creating a more efficient sequence.
The Fourier transform of the decimated sequence reveals a combination of scaled and shifted versions of the original spectrum. This...
The Fourier transform of the decimated sequence reveals a combination of scaled and shifted versions of the original spectrum. This...
162
01:16Stratified Sampling Method
12.0K
Sampling is a technique to select a portion (or subset) of the larger population and study that portion (the sample) to gain information about the population. The sampling method ensures that samples are drawn without bias and accurately represent the population. Because measuring the entire population in a study is not practical, researchers use samples to represent the population of interest.
To choose a stratified sample, divide the population into groups called strata and then take a...
To choose a stratified sample, divide the population into groups called strata and then take a...
12.0K
02:16Light Acquisition
8.5K
In order to produce glucose, plants need to capture sufficient light energy. Many modern plants have evolved leaves specialized for light acquisition. Leaves can be only millimeters in width or tens of meters wide, depending on the environment. Due to competition for sunlight, evolution has driven the evolution of increasingly larger leaves and taller plants, to avoid shading by their neighbors with contaminant elaboration of root architecture and mechanisms to transport water and nutrients.
8.5K