A major challenge in materials design is how to efficiently search the vast chemical design space to find the materials with desired properties. One effective strategy is to develop sampling algorithms that can exploit both explicit chemical knowledge and implicit composition rules embodied in the large materials database. Here, we propose a generative machine learning model (MatGAN) based on a generative adversarial network (GAN) for efficient generation of new hypothetical inorganic materials. Trained with materials from the ICSD database, our GAN model can generate hypothetical materials not existing in the training dataset, reaching a novelty of 92.53% when generating 2 million samples. The percentage of chemically valid (charge neutral and electronegativity balanced) samples out of all generated ones reaches 84.5% by our GAN when trained with materials from ICSD even though no such chemical rules are explicitly enforced in our GAN model, indicating its capability to learn implicit chemical composition rules. Our algorithm could be used to speed up inverse design or computational screening of inorganic materials.

It's a strong contender for the geekiest video ever made: a close-up of a smartphone with line upon line of numbers and symbols scrolling down the screen. But when visitors stop by Nicola Marzari's office, which overlooks Lake Geneva, he can hardly wait to show it off. "It's from 2010," he says, "and this is my cellphone calculating the electronic structure of silicon in real time!" Even back then, explains Marzari, a physicist at the Swiss Federal Institute of Technology in Lausanne (EPFL), Switzerland, his now-ancient handset took just 40 seconds to carry out quantum-mechanical calculations that once took many hours on a supercomputer -- a feat that not only shows how far such computational methods have come in the past decade or so, but also demonstrates their potential for transforming the way materials science is done in the future. Instead of continuing to develop new materials the old-fashioned way -- stumbling across them by luck, then painstakingly measuring their properties in the laboratory -- Marzari and like-minded researchers are using computer modelling and machine-learning techniques to generate libraries of candidate materials by the tens of thousands.

It's a strong contender for the geekiest video ever made: a close-up of a smartphone with line upon line of numbers and symbols scrolling down the screen. But when visitors stop by Nicola Marzari's office, which overlooks Lake Geneva, he can hardly wait to show it off. "It's from 2010," he says, "and this is my cellphone calculating the electronic structure of silicon in real time!" Even back then, explains Marzari, a physicist at the Swiss Federal Institute of Technology in Lausanne (EPFL), Switzerland, his now-ancient handset took just 40 seconds to carry out quantum-mechanical calculations that once took many hours on a supercomputer -- a feat that not only shows how far such computational methods have come in the past decade or so, but also demonstrates their potential for transforming the way materials science is done in the future. Instead of continuing to develop new materials the old-fashioned way -- stumbling across them by luck, then painstakingly measuring their properties in the laboratory -- Marzari and like-minded researchers are using computer modelling and machine-learning techniques to generate libraries of candidate materials by the tens of thousands.

It's a strong contender for the geekiest video ever made: a close-up of a smartphone with line upon line of numbers and symbols scrolling down the screen. But when visitors stop by Nicola Marzari's office, which overlooks Lake Geneva, he can hardly wait to show it off. "It's from 2010," he says, "and this is my cellphone calculating the electronic structure of silicon in real time!" Even back then, explains Marzari, a physicist at the Swiss Federal Institute of Technology in Lausanne (EPFL), Switzerland, his now-ancient handset took just 40 seconds to carry out quantum-mechanical calculations that once took many hours on a supercomputer -- a feat that not only shows how far such computational methods have come in the past decade or so, but also demonstrates their potential for transforming the way materials science is done in the future. Instead of continuing to develop new materials the old-fashioned way -- stumbling across them by luck, then painstakingly measuring their properties in the laboratory -- Marzari and like-minded researchers are using computer modelling and machine-learning techniques to generate libraries of candidate materials by the tens of thousands.

It's a strong contender for the geekiest video ever made: a close-up of a smartphone with line upon line of numbers and symbols scrolling down the screen. But when visitors stop by Nicola Marzari's office, which overlooks Lake Geneva, he can hardly wait to show it off. "It's from 2010," he says, "and this is my cellphone calculating the electronic structure of silicon in real time!" Even back then, explains Marzari, a physicist at the Swiss Federal Institute of Technology in Lausanne (EPFL), Switzerland, his now-ancient handset took just 40 seconds to carry out quantum-mechanical calculations that once took many hours on a supercomputer--a feat that not only shows how far such computational methods have come in the past decade or so, but also demonstrates their potential for transforming the way materials science is done in the future. Instead of continuing to develop new materials the old-fashioned way--stumbling across them by luck, then painstakingly measuring their properties in the laboratory--Marzari and like-minded researchers are using computer modelling and machine-learning techniques to generate libraries of candidate materials by the tens of thousands.