AI Networking Cookbook: Practical recipes for AI-assisted network automation and development
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EnSol is introduced, an environment-aware probabilistic framework for molecular solubility prediction that represents the solute and solvent as molecular graphs and learns separate representations for each before bringing them together through cross-attention to capture solute-solvent interactions.
Off-target protein binding is a major source of adverse effects for small-molecule drugs, yet most structure-based molecular design methods focus on generating selective compounds de novo rather than improving the selectivity of existing, well- characterized drugs. We introduce specificity optimization (SpecOpt), a mol...
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