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
On the Choice of Active Site Sequences for Kinase-Ligand Affinity PredictionJannis BornYoel Shoshanet al.2022J. Chem. Inf. Model.
Regression transformer: Concurrent property prediction and conditional molecular generationJannis BornMatteo Manica2022ACS Fall 2022
Accelerating Material Design with the Generative Toolkit for Scientific Discovery (GT4SD)Matteo ManicaJoris Cadowet al.2022ACS Fall 2022
Comparing active site sequence representations for kinase-ligand affinity predictionJannis BornTien Huynhet al.2022ACS Fall 2022
Identification of enzymatic active sites with unsupervised language modellingLoic Kwate DassiMatteo Manicaet al.2022ACS Fall 2022
Guiding multistep retrosynthesis planning with continuous pathway representationsJannis BornMatteo Manicaet al.2022ACS Fall 2022
MPEGO: A toolkit for multi-level performance evaluation of generative models for material discovery domainsGirmaw Abebe TadesseJannis Bornet al.2022KDD 2022