International Business Machines Corporation

Samuel Chung Hoffman

Payel Das

Sameep Mehta

Kalapriya Kannan

Kush Raj Varshney

Enara C Vijil

Pin-Yu Chen

Pranay Kumar Lohia

Karthikeyan Shanmugam

Kahini Wadhawan

Jesus M Rios Aliaga

Hamid Dadkhahi

A query-based generic end-to-end molecular optimization ('QMO') system framework, method and computer program product for optimizing molecules, such as for accelerating drug discovery. The QMO framework decouples representation learning and guided search and applies to any plug-in encoder-decoder with continuous latent representations. QMO framework directly incorporates evaluations based on chemical modeling, analysis packages, and pre-trained machine-learned prediction models for efficient molecule optimization using a query-based guided search method based on zeroth order optimization. The QMO features efficient guided search with molecular property evaluations and constraints obtained using the predictive models and chemical modeling and analysis packages. QMO tasks include optimizing drug-likeness and penalized log P scores with similarity constraints and improving the target binding affinity of existing drugs to pathogens such as the SARS-CoV-2 main protease protein while preserving the desired drug properties. QMO tasks further improves optimizing antimicrobial peptides toward lower toxicity.

Query-based molecule optimization and applications to functional molecule discovery

Aspects of the present invention disclose a method, computer program product, and system for optimizing a result for a combinatorial optimization problem. The method includes one or more processors receiving a black-box model. The method further includes one or more processors learning a multilinear polynomial surrogate model employing an exponential weight update rule. The method further includes one or more processors optimizing the learnt multilinear polynomial surrogate model. The method further includes one or more processors applying the black-box model to the optimized solution found by the multilinear polynomial surrogate model. In an additional aspect, the method of learning an optimized multilinear polynomial surrogate model employing an exponential weight update rule further includes one or more processors calculating utilizing data from the black-box model, an update of the coefficients of the multilinear polynomial surrogate model.

Combinatorial black box optimization with expert advice

A method for blockchain certification of artificial intelligence factsheets that includes receiving by a computing device, an artificial intelligence model. The computing device generates an artificial intelligence factsheet based upon logic of the artificial intelligence model. The computing device generates a blockchain link for a blockchain. The blockchain link certifies the artificial intelligence factsheet. The computing device transmits the blockchain link certifying the artificial intelligence factsheet to other computing devices.

Artificial intelligence certification of factsheets using blockchain

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New York, NY, United States of America

Samuel Chung Hoffman