Generalizable Vision-Language Reasoning for Drug-Selectivity Evidence

Keywords

artificial intelligence
structural

Abstract

This review examines vision-language reasoning for drug-selectivity evidence through an evidence-centered design lens. The analysis asks which representations support a reviewable selectivity claim. It treats the relevant unit as a complete pathway from data or physical observations to representation, model output, human interpretation, and accountable action. The cited literature is synthesized without inventing experiments or unreported performance values. Particular attention is given to generalization scores concealing mechanistic errors. The review argues that credible translation requires explicit evidence boundaries, uncertainty-aware evaluation, author-visible traceability, and a documented route for intervention. The resulting framework supports structure-informed drug discovery while distinguishing component promise from system readiness.

References

Bengio, Y., Louradour, J., Collobert, R., & Weston, J. (2009). Curriculum learning. In Proceedings of the 26th International Conference on Machine Learning (pp. 41-48).

Berman, H. M., Westbrook, J., Feng, Z., Gilliland, G., Bhat, T. N., Weissig, H., Shindyalov, I. N., & Bourne, P. E. (2000). The Protein Data Bank. Nucleic Acids Research, 28(1), 235-242. https://doi.org/10.1093/nar/28.1.235

Deng, H., Zou, D., Ma, R., Luo, H., Cao, Y., & Kang, Y. (2025). Boosting the generalization and reasoning of vision language models with curriculum reinforcement learning. arXiv preprint arXiv:2503.07065.

Han, Z., Chen, W., Han, Y., Mao, R., & Qin, J. (2026). Fast diversified top-k rule discovery via user-guided embeddings. IEEE Transactions on Knowledge and Data Engineering, 38, 1739–1753.

Jumper, J., Evans, R., Pritzel, A., Green, T., Figurnov, M., Ronneberger, O., Tunyasuvunakool, K., Bates, R., Žídek, A., Potapenko, A., Bridgland, A., Meyer, C., Kohl, S. A. A., Ballard, A. J., Cowie, A., Romera-Paredes, B., Nikolov, S., Jain, R., Adler, J., ... & Hassabis, D. (2021). Highly accurate protein structure prediction with AlphaFold. Nature, 596, 583-589. https://doi.org/10.1038/s41586-021-03819-2

Miao, Y., Virtanen, A., Zmajkovic, J., Hilpert, M., Skoda, R. C., Silvennoinen, O., & Haikarainen, T. (2024). Functional and structural characterization of clinical-stage janus kinase 2 inhibitors identifies determinants for drug selectivity. Journal of medicinal chemistry, 67(12), 10012-10024.

Morris, G. M., Huey, R., Lindstrom, W., Sanner, M. F., Belew, R. K., Goodsell, D. S., & Olson, A. J. (2009). AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. Journal of Computational Chemistry, 30(16), 2785-2791. https://doi.org/10.1002/jcc.21256

Schulman, J., Wolski, F., Dhariwal, P., Radford, A., & Klimov, O. (2017). Proximal policy optimization algorithms. arXiv preprint arXiv:1707.06347.

Tishby, N., Pereira, F. C., & Bialek, W. (2000). The information bottleneck method. arXiv preprint physics/0004057.

Vaswani, A., Shazeer, N., Parmar, N., Uszkoreit, J., Jones, L., Gomez, A. N., Kaiser, Ł., & Polosukhin, I. (2017). Attention is all you need. Advances in Neural Information Processing Systems, 30.