Bibliographic record
Abstract
Drug discovery is a long and costly process, taking on average 10 years and 2.5 billion dollars to develop a new drug. Artificial intelligence has the potential to significantly accelerate the process of drug discovery by analyzing a large amount of data generated in the biomedical domain such as bioassays, chemical experiments, and biomedical literature. Recently, there is a growing interesting in developing AI techniques for drug discovery in many different communities including machine learning, data mining, and biomedical community. In this tutorial, we will provide a detailed introduction to key problems in drug discovery such as molecular property prediction, de novo molecular design and molecular optimization, retrosynthesis reaction and prediction, and drug repurposing and combination, and also key technique advancements with artificial intelligence for these problems. This tutorial can be served as introduction materials for both computer scientist interested in drug discovery as well as drug discovery practitioners for learning the latest AI techniques along this direction.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.004 | 0.008 |
| Meta-epidemiology (narrow) | 0.002 | 0.000 |
| Meta-epidemiology (broad) | 0.002 | 0.001 |
| Bibliometrics | 0.002 | 0.003 |
| Science and technology studies | 0.001 | 0.005 |
| Scholarly communication | 0.005 | 0.006 |
| Open science | 0.002 | 0.003 |
| Research integrity | 0.003 | 0.006 |
| Insufficient payload (model declined to judge) | 0.012 | 0.006 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".