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Electrostatic-Consistent Coarse-Grained Potentials for Molecular Simulations of Proteins

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EPFL2024

Augmented Memory: Sample-Efficient Generative Molecular Design with Reinforcement Learning

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Sample efficiency is a fundamental challenge in de novo molecular design. Ideally, molecular generative models should learn to satisfy a desired objective under minimal calls to oracles (computational property predictors). This problem becomes more apparen ...

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A method for optimizing at least one of a geometry, an implantation procedure, and/or stimulation protocol of one or more electrodes for an electrical stimulation of a target structure in a nervous system of a living being by a computer device, the method ...

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Exciton migration in two-dimensional materials

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Data and scripts for the RaFSIP scheme

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