Research graph
References from Evaluating Autonomous LLM Agents Across Molecular Prediction and Optimization Benchmarks. Local targets link to admitted publications; unresolved targets remain external evidence.
10.1093/bioinformatics/btae416
10.1093/bioinformatics/btae416 · External reference
MLAgentBench: evaluating language agents on machine learning experimentation
2024 · External reference
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10.1021/acs.jcim.5c01938
10.1021/acs.jcim.5c01938 · External reference
Closed-loop Auto Research for Molecular Property Prediction: Discovering and Certifying Generalizable Improvements
2026 · External reference
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10.5281/zenodo.21784248
10.5281/zenodo.21784248 · External reference
10.5281/zenodo.21784674
10.5281/zenodo.21784674 · External reference
10.5281/zenodo.21785013
10.5281/zenodo.21785013 · External reference
Sample efficiency matters: a benchmark for practical molecular optimization
2022 · External reference
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Tabm: Advancing tabular deep learning with parameter-efficient ensembling
2025 · External reference
10.52202/079017-1489
10.52202/079017-1489 · External reference
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10.26434/chemrxiv-2022-jjm0j-v4
10.26434/chemrxiv-2022-jjm0j-v4 · External reference
10.5281/zenodo.21786099
10.5281/zenodo.21786099 · External reference
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Large-scale chemical language representations capture molecular structure and properties
10.1038/s42256-022-00580-7 · 2022 · External reference
10.1038/s42004-025-01793-8
10.1038/s42004-025-01793-8 · External reference
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10.1038/s41586-024-08328-6
10.1038/s41586-024-08328-6 · External reference
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10.1101/2025.06.14.659707
10.1101/2025.06.14.659707 · External reference
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Automatic chemical design using a data-driven continuous representation of molecules
10.1021/acscentsci.7b00572 · 2018 · External reference
Molecular de-novo design through deep reinforcement learning
10.1186/s13321-017-0235-x · 2017 · External reference
Genetic-guided GFlowNets for sample efficient molecular optimization
2024 · External reference
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GenMol: A Drug Discovery Generalist with Discrete Diffusion
2025 · External reference
Refine drugs, don’t complete them: Uniform-source discrete flows for fragment-based drug discovery
2026 · External reference
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10.5281/zenodo.6961488
10.5281/zenodo.6961488 · External reference
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10.1109/iccv.2015.169
10.1109/iccv.2015.169 · External reference
10.1016/s0022-2836(03)00795-2
10.1016/s0022-2836(03)00795-2 · External reference
10.1126/science.1060762
10.1126/science.1060762 · External reference
10.3115/v1/d14-1179
10.3115/v1/d14-1179 · External reference
A graph-based genetic algorithm and generative model/Monte Carlo tree search for the exploration of chemical space
10.1039/c8sc05372c · 2019 · External reference
Mordred: a molecular descriptor calculator
10.1186/s13321-018-0258-y · 2018 · External reference
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10.1021/ci050413p
10.1021/ci050413p · External reference
10.1021/ci050457y
10.1021/ci050457y · External reference
A knowledge-guided pre-training framework for improving molecular representation learning
10.1038/s41467-023-43214-1 · 2023 · External reference
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10.1021/acs.jcim.1c00075
10.1021/acs.jcim.1c00075 · External reference
10.1021/acs.jcim.6c00819
10.1021/acs.jcim.6c00819 · External reference
10.1016/j.jpha.2025.101411
10.1016/j.jpha.2025.101411 · External reference
Pretraining graph transformers with atom-in-a-molecule quantum properties for improved ADMET modeling
10.1186/s13321-025-00970-0 · 2025 · External reference
MolE: a foundation model for molecular graphs using disentangled attention
10.1038/s41467-024-53751-y · 2024 · External reference
10.1038/s41467-026-74487-x
10.1038/s41467-026-74487-x · External reference
