4 accepted papers
Antibodies defend our health by binding to antigens with high specificity and potentiality, primarily relying on the Complementarity-Determining Region (CDR). Yet, current experimental methods of discovering new antibody CDRs are heavily time-consuming. Computational design could alleviate this burd…
Inverse protein folding is a fundamental task in computational protein design, which aims to design protein sequences that fold into the desired backbone structures. While the development of machine learning algorithms for this task has seen significant success, the prevailing approaches, which pred…
Molecular de novo design is a critical yet challenging task in scientific fields, aiming to design novel molecular structures with desired property profiles. Significant progress has been made by resorting to generative models for graphs. However, limited attention is paid to hierarchical generative…
Many crucial scientific problems involve designing novel molecules with desired properties, which can be formulated as a black-box optimization problem over the *discrete* chemical space. In practice, multiple conflicting objectives and costly evaluations (e.g., wet-lab experiments) make the *divers…