Toward Human-AI Co-creation to Accelerate Material DiscoveryDmitry ZubarevCarlos Raoni De Alencar Mendeset al.2022NeurIPS 2022
A Data-driven Discovery Pipeline for Flue Gas Separation Homopolymer MembranesHsianghan HsuMatteo Manicaet al.2022MRS Fall Meeting 2022
Enzeptional—Enzyme Optimization via a Generative Language Modeling-Based Evolutionary AlgorithmYves Gaetan Nana TeukamMatteo Manicaet al.2022MRS Fall Meeting 2022
Accelerating Material Design with the Generative Toolkit for Scientific Discovery (GT4SD)Matteo ManicaJoris Cadowet al.2022MRS Fall Meeting 2022
An Empirical Evaluation of Zeroth-Order Optimization Methods on AI-driven Molecule OptimizationElvin LoPin-Yu Chen2022NeurIPS 2022
The Devil is in the GAN: Backdoor Attacks and Defenses in Deep Generative ModelsAmbrish RawatKillian Levacheret al.2022ESORICS 2022
Deep learning assisted Suzuki cross coupling catalyst designOliver SchilterFederico Zipoliet al.2022ACS Fall 2022
Accelerating Material Design with the Generative Toolkit for Scientific Discovery (GT4SD)Matteo ManicaJoris Cadowet al.2022ACS Fall 2022