{"id":"W3098269892","doi":"10.17863/cam.34134","title":"Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules.","year":2018,"lang":"en","type":"article","venue":"Cambridge University Engineering Department Publications Database","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":1978,"is_retracted":false,"has_abstract":true,"ca_institutions":"Canadian Institute for Advanced Research; University of Toronto; University of New Brunswick","funders":"Division of Information and Intelligent Systems; Division of Graduate Education; Samsung Advanced Institute of Technology; Basic Energy Sciences; Alfred P. Sloan Foundation","keywords":"Representation (politics); Chemical space; Computer science; Encoder; Set (abstract data type); Continuous optimization; Simple (philosophy); Algorithm; Biological system; Theoretical computer science; Artificial intelligence; Optimization problem; Chemistry; Drug discovery","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.05573509527027944,"score_gpt":0.2891603192911648,"score_spread":0.2334252240208853,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}