Beyang Therapeutics has participated in the “OpenADMET - ExpansionRx Blind Challenge” jointly organized by OpenADMET and Expansion Therapeutics (Oct 27, 2025 – Jan 19, 2026).
OpenADMET is an open scientific initiative focused on advancing the prediction of ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties for small-molecule drugs. The project is a collaborative effort supported by multiple organizations (e.g., ARPA-H, Gates Foundation) and administered by the Open Molecular Software Foundation (OMSF). Expansion Therapeutics is a biotechnology company focused on developing therapies for RNA‑mediated diseases such as myotonic dystrophy and ALS. The company has now open‑sourced high‑quality ADMET data from over 7,000 molecules systematically collected during its preclinical optimization programs. This dataset constitutes one of the largest publicly available datasets simulating the lead‑optimization process. The time‑split evaluation—training on historically available compounds and predicting the properties of subsequently designed molecules—closely mirrors industrial lead‑optimization workflows, in which past experimental data guides future molecular design decisions. It thereby provides a scarce industrial‑grade benchmark for assessing the forward‑prediction capability of models.
The challenge was focused on nine classical properties for ADME: LogD, Kinetic Solubility, Mouse/Human Liver Microsomal Clearance, Caco-2 Efflux Ratio, Caco-2 Papp A>B, Mouse Plasma Protein Binding (MPPB), Mouse Brain Protein Binding (MBPB), Mouse Gastrocnemius Muscle Binding (MGMB)
The challenge has drawn over 370 participants from both industry and academia, representing diverse backgrounds and experience levels. Among the top 10 submissions, several leading organizations have been identified: Merck (3rd place, submission moka), Deepmirror (4th place, submission campfire‑capillary), and DP Technology (6th place, submission HybridADMET). The affiliations of the remaining top‑10 participants remain undisclosed.
Figure 1. The final leaderboard of OpenADMET - ExpansionRx Blind Challenge.
Our company (submission name: yanyn) secured 11th place in the competition (Figure 1). In this highly industrially-relevant evaluation, our method demonstrates generalization capability comparable to leading international approaches (Figure 2). It should be noted that our model was trained solely on the official challenge training data (with the exception of LogD), without the introduction of any external or internal supplementary data. Despite operating under these purely data-constrained conditions, it achieved predictive performance of industrial reference value, reflecting the inherent robustness and practical potential of the method itself. Looking forward, based on further methodological optimization, we plan to integrate public and internal datasets to explore further potential improvements in model performance.
Figure 2. The left figure presents the comprehensive analysis results of the challenge as published on the official OpenADMET website, summarizing the performance distribution of the top four teams and all submitted solutions; the right figure shows the submission results of our team.
Methodological Overview
Chemprop [1] is used, which is a Message passing neural network (MPNN). It is a widely used Graph neural networks method. Among the top 20 results, 18/20 teams used this algorithm. CheMeleon [2] foundation model is used, which is pre-trained on deterministic molecular descriptors from the Mordred package. Kinetic GROVER Multi-Task (KERMT) is used [3], which is a pretrained graph neural network model for molecular property prediction. This method was tested in the research paper and demonstrated promising performance in multi-task prediction scenarios [4].
Chemprop [1] is used, which is a Message passing neural network (MPNN). It is a widely used Graph neural networks method. Among the top 20 results, 18/20 teams used this algorithm.
CheMeleon [2] foundation model is used, which is pre-trained on deterministic molecular descriptors from the Mordred package.
Kinetic GROVER Multi-Task (KERMT) is used [3], which is a pretrained graph neural network model for molecular property prediction. This method was tested in the research paper and demonstrated promising performance in multi-task prediction scenarios [4].
Task Configuration
Training set: With the exception of logD (for which external data were employed), all other tasks relied solely on the competition-provided dataset. Validation strategy: Stratified 10-fold cross-validation was performed on the training set to ensure statistical robustness of performance estimates. Hyperparameter settings: Both Chemprop and the CheMeleon foundation model were trained and evaluated using sets of distinct hyperparameter configurations. KERMT employed two pretrained backbone architectures— GROVERbase, GROVERlarge [5]. Learning paradigm: All tasks except logD were trained under a multi-task learning framework. The logD task utilized publicly available data and was trained as a single-task model, with data preprocessed using the denoising methodology proposed by Adrian et al. [6]. Molecular descriptor types: Four molecular representation schemes were evaluated for both CheMeleon and Chemprop models: Built-in default representation (default) RDKit descriptors (rdkit) Morgan binary fingerprints (morgan_binary) Morgan count-based fingerprints (morgan_count)
Training set: With the exception of logD (for which external data were employed), all other tasks relied solely on the competition-provided dataset.
Validation strategy: Stratified 10-fold cross-validation was performed on the training set to ensure statistical robustness of performance estimates.
Hyperparameter settings: Both Chemprop and the CheMeleon foundation model were trained and evaluated using sets of distinct hyperparameter configurations. KERMT employed two pretrained backbone architectures— GROVERbase, GROVERlarge [5].
Learning paradigm:
All tasks except logD were trained under a multi-task learning framework. The logD task utilized publicly available data and was trained as a single-task model, with data preprocessed using the denoising methodology proposed by Adrian et al. [6].
All tasks except logD were trained under a multi-task learning framework.
The logD task utilized publicly available data and was trained as a single-task model, with data preprocessed using the denoising methodology proposed by Adrian et al. [6].
Molecular descriptor types: Four molecular representation schemes were evaluated for both CheMeleon and Chemprop models:
Built-in default representation (default) RDKit descriptors (rdkit) Morgan binary fingerprints (morgan_binary) Morgan count-based fingerprints (morgan_count)
Built-in default representation (default)
RDKit descriptors (rdkit)
Morgan binary fingerprints (morgan_binary)
Morgan count-based fingerprints (morgan_count)
Model Selection and Ensemble Strategy
Cross-validation ranking: This is used for parameter selection. A parameter configuration is retained if it ranks within the top 10% within each individual task (based on cross-validation MAE) for at least 3 out of the 9 tasks in multi-task prediction. External validation: The selected models were evaluated on the organizer-provided independent validation set. Task-specific cutoff filtering: Prior to ensemble construction, a performance cutoff was defined independently for each task. Only models meeting the respective task-specific threshold were retained for ensemble formation. Task-level direct ensemble: For each task, all models passing the cutoff were directly ensembled to produce the final prediction. Independent ensembles were constructed per task rather than employing a single shared ensemble across all tasks. Result submission: The ensemble predictions for each task were submitted as the official final results.
Cross-validation ranking: This is used for parameter selection. A parameter configuration is retained if it ranks within the top 10% within each individual task (based on cross-validation MAE) for at least 3 out of the 9 tasks in multi-task prediction.
External validation: The selected models were evaluated on the organizer-provided independent validation set.
Task-specific cutoff filtering: Prior to ensemble construction, a performance cutoff was defined independently for each task. Only models meeting the respective task-specific threshold were retained for ensemble formation.
Task-level direct ensemble: For each task, all models passing the cutoff were directly ensembled to produce the final prediction. Independent ensembles were constructed per task rather than employing a single shared ensemble across all tasks.
Result submission: The ensemble predictions for each task were submitted as the official final results.
Reference
1.Chemprop v2: An Efficient, Modular Machine Learning Package for Chemical Property Prediction. Graff DE, Morgan NK, Burns JW, Doner AC, Li B, Li SC, Manu J, Menon A, Pang HW, Wu H, Zalte AS, Zheng JW, Coley CW, Green WH, Greenman KP. J Chem Inf Model. 2026 Jan 12;66(1):28-33. doi: 10.1021/acs.jcim.5c02332. Epub 2025 Dec 26. PMID: 41453060.
2. Descriptor-based Foundation Models for Molecular Property Prediction. Jackson Burns, Akshat Zalte, William Green. https://doi.org/10.48550/arXiv.2506.15792
3. Multitask finetuning and acceleration of chemical pretrained models for small molecule drug property prediction. Matthew Adrian, Yunsie Chung, Kevin Boyd, Saee Paliwal, Srimukh Prasad Veccham, Alan C. Cheng https://doi.org/10.48550/arXiv.2510.12719
4. Multitask finetuning and acceleration of chemical pretrained models for small molecule drug property prediction. Matthew Adrian, Yunsie Chung, Kevin Boyd, Saee Paliwal, Srimukh Prasad Veccham, Alan C. Cheng. https://doi.org/10.48550/arXiv.2510.12719
5. Self-Supervised Graph Transformer on Large-Scale Molecular Data. Yu Rong, Yatao Bian, Tingyang Xu, Weiyang Xie, Ying Wei, Wenbing Huang, Junzhou Huang. https://doi.org/10.48550/arXiv.2007.02835
6. Denoising Drug Discovery Data for Improved Absorption, Distribution,Metabolism, Excretion, and Toxicity Property Prediction. Matthew Adrian, Yunsie Chung, and Alan C. Cheng. Journal of Chemical Information and Modeling 2024 64 (16), 6324-6337. DOI: 10.1021/acs.jcim.4c00639