The Rosetta automated Monte Carlo reaction-based ligand design (RosettaAMRLD) integrates a Monte Carlo Metropolis (MCM) algorithm and reaction-driven molecule proposal to enhance structure-based de ...

Supply chain management plays a critical role in the process of converting raw materials into final products and services. Although, conventional supply chains may fall short of the modern ...

Pull requests help you collaborate on code with other people. As pull requests are created, they’ll appear here in a searchable and filterable list. To get started, you should create a pull request ...

We provide a computationally efficient black-box reduction from mechanism design to algorithm design in very general settings. Specifically, we give an approximation-preserving reduction from ...

To reach the level of intelligent design, algorithms other than seq2seq and datasets which contain multiple-step synthetic data should be developed. If we regard chemical space as a “compound surface, ...