HIGHLIGHTS
- who: Jonghwan Choi from the (UNIVERSITY) have published the research work: COMA: efficient structure-constrained molecular generation using contractive and margin losses, in the Journal: (JOURNAL)
- what: The authors propose a structure-constrained molecular generation model that utilizes contractive and margin loss terms to simultaneously achieve property improvement and high structural similarity. The authors demonstrate the superiority of the proposed method by comparing it with various state-of-the-art baselines and through ablation studies. The authors demonstrate the use of the method in drug discovery using an example of sorafenib-like molecular generation in . . .
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