Machine learning models for predicting interaction affinity energy between human serum proteins and hemodialysis membrane materials
Bibliographic record
Abstract
Membrane incompatibility poses significant health risks, including severe complications and potential fatality. Surface modification of membranes has emerged as a pivotal technology in the membrane industry, aiming to improve the hemocompatibility and performance of dialysis membranes by mitigating undesired membrane-protein interactions, which can lead to fouling and subsequent protein adsorption. Affinity energy, defined as the strength of interaction between membranes and human serum proteins, plays a crucial role in assessing membrane-protein interactions. These interactions may trigger adverse reactions, potentially harmful to patients. Researchers often rely on trial-and-error approaches to enhance membrane hemocompatibility by reducing these interactions. This study focuses on developing machine learning algorithms that accurately and rapidly predict affinity energy between novel chemical structures of membrane materials and human serum proteins, based on a molecular docking dataset. Various membrane materials with distinct characteristics, chemistry, and orientation are considered in conjunction with different proteins. A comparative analysis of linear regression, K-nearest neighbors regression, decision tree regression, random forest regression, XGBoost regression, lasso regression, and support vector regression is conducted to predict affinity energy. The dataset, comprising 916 records for both training and test segments, incorporates 12 parameters extracted from data points and involves six different proteins. Results indicate that random forest (R² = 0.8987, MSE = 0.36, MAE = 0.45) and XGBoost (R² = 0.83, MSE = 0.49, MAE = 0.49) exhibit comparable predictive performance on the training dataset. However, random forest outperforms XGBoost on the testing dataset. Seven machine learning algorithms for predicting affinity energy are analyzed and compared, with random forest demonstrating superior predictive accuracy. The application of machine learning in predicting affinity energy holds significant promise for researchers and professionals in hemodialysis. These models, by enabling early interventions in hemodialysis membranes, could enhance patient safety and optimize the care of hemodialysis patients.
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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 | 0.003 | 0.005 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.002 |
| Insufficient payload (model declined to judge) | 0.001 | 0.000 |
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".