IBM AI will help find new material
Early in the month, IBM announced the launch of the Molecule Generation Experience (MolGX), a cloud-based AI-enabled molecular design programme that invents new molecular structures by itself. Created by IBM Research Labs in Japan, MoIGX is the latest offering by IBM since the company has strategised to further speedy discovery of new materials by 10 to 100 times since the discovery of new chemical components and materials will be the driving force in expanding and improving industrial products. This, however, is impeded by the human limitedness to discover newer horizons in the vast chemical space.
The MolGX selects a dataset based on the need of the chemical properties like "solubility in water" and "heatability" and then goes on to create generative models by executing three subsequent steps - observing and selecting a dataset, training the AI model to predict chemical characteristics within the given parameters, and designing molecular structures based on the model built. "MolGX supports simplified molecular-input line-entry system or SMILES, which represents a line drawing of a molecule as a sequence of characters, such as BrCCOC1OCCCC1. Candidate molecules generated by MolGX can be passed to IBM RXN for Chemistry, which predicts chemical reactions or retrosynthesis pathways and IBM RoboRXN, which automates chemical synthesis using robots," said Seiji Takeda, Technical lead - Material Discovery, IBM Research, in an official IBM blog.
The MolGV which has been trained by a built-in dataset has been currently made available for free. The data-set has been internally applied to create a new photoacid generator - a key material in electronics manufacturing. The professional version of the programme, which is available at a license includes functions such as data upload, results exportation, customized modelling. As per the IBM blog, this model was 10 times faster in carrying out the inverse design of sugar and dye molecules when tested against human chemists at Nagase & Co Ltd, a chemical manufacturing company.
"There is a growing demand for technologies like MolGX that can optimize materials design in a quicker and more cost-efficient manner by utilizing AI and Hybrid Cloud. Our platform is a perfect example of how AI and cutting-edge data processing technologies can put us on the fast track to the discovery of innovative materials that can make a significant impact on the environment and on our society," concludes Takeda.
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