Author

Maxim N. Malkov

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#artificial intelligence Mar 2026

MMAI Gym for Science: Training Liquid Foundation Models for Drug Discovery

Across essential drug discovery tasks - including molecular optimization, ADMET property prediction, retrosynthesis, drug-target activity prediction, and functional group reasoning - the resulting model achieves near specialist-level performance and, in the majority of settings, surpasses larger models, while remaining...

Maksim Kuznetsov, Z. Miftahutdinov, Shayakhmetov Rim et al. · arXiv.org · 1 citation

Jul 2026

Do Language Models Dream of Binding Molecules? Benchmarking LLMs under Spatial Constraints

A clear pattern is revealed in LLM spatial capabilities: while they still lag behind state-of-the-art approaches, they are promising and can handle multiple spatial constraints simultaneously, enabling scaling to heterogeneous setups.

Thomas MacDougall, Maksim Kuznetsov, Roman Schutski et al. · arXiv.org · 1 citation