| Download | - View final version: Generative enriched sequential learning (ESL) approach for molecular design via augmented domain knowledge (PDF, 734 KiB)
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| Author | Search for: Ghaemi, Mohammad Sajjad1; Search for: Grantham, Karl; Search for: Tamblyn, Isaac2; Search for: Li, Yifeng; Search for: Ooi, Hsu Kiang1 |
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| Affiliation | - National Research Council of Canada. Digital Technologies
- National Research Council of Canada. Security and Disruptive Technologies
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| Format | Text, Article |
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| Conference | 35th Canadian Conference on Artificial Intelligence (Canadian AI 2022), May 30th - June 3rd, 2022, Toronto, Ontario (Held Virtually) |
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| Physical description | 6 p. |
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| Subject | generative models; sequential learning; RNN; molecular design; drug discovery; QED |
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| Abstract | Deploying generative machine learning techniques to generate novel chemical structures based on molecular fingerprint representation has been well established in molecular design. Typically, sequential learning (SL) schemes such as hidden Markov models (HMM) and, more recently, in the sequential deep learning context, recurrent neural network (RNN) and long short-term memory (LSTM) were used extensively as generative models to discover unprecedented molecules. To this end, emission probability between two states of atoms plays a central role without considering specific chemical or physical properties. Lack of supervised domain knowledge can mislead the learning procedure to be relatively biased to the prevalent molecules observed in the training data that are not necessarily of interest. We alleviated this drawback by augmenting the training data with domain knowledge, e.g. quantitative estimates of the drug-likeness score (QEDs). As such, our experiments demonstrated that with this subtle trick called enriched sequential learning (ESL), specific patterns of particular interest can be learnt better, which led to generating de novo molecules with ameliorated QEDs |
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| Publication date | 2022-05-27 |
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| Publisher | Canadian Artificial Intelligence Association |
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| Licence | |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | 286e8d7a-4699-4833-9055-de0864c1ddaa |
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| Record created | 2022-06-22 |
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| Record modified | 2022-06-23 |
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