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Hartmut Maennel

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Machine Learning Artificial Intelligence Biomolecules physics.chem-ph

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preprint2026arXiv

AI co-mathematician: Accelerating mathematicians with agentic AI

We introduce the AI co-mathematician, a workbench for mathematicians to interactively leverage AI agents to pursue open-ended research. The AI co-mathematician is optimized to provide holistic support for the exploratory and iterative reality of mathematical workflows, including ideation, literature search, computational exploration, theorem proving and theory building. By providing an asynchronous, stateful workspace that manages uncertainty, refines user intent, tracks failed hypotheses, and outputs native mathematical artifacts, the system mirrors human collaborative workflows. In early tests, the AI co-mathematician helped researchers solve open problems, identify new research directions, and uncover overlooked literature references. Besides demonstrating a highly interactive paradigm for AI-assisted mathematical discovery, the AI co-mathematician also achieves state of the art results on hard problem-solving benchmarks, including scoring 48% on FrontierMath Tier 4, a new high score among all AI systems evaluated.

preprint2022arXiv

Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations

Molecular dynamics (MD) simulations allow atomistic insights into chemical and biological processes. Accurate MD simulations require computationally demanding quantum-mechanical calculations, being practically limited to short timescales and few atoms. For larger systems, efficient, but much less reliable empirical force fields are used. Recently, machine learned force fields (MLFFs) emerged as an alternative means to execute MD simulations, offering similar accuracy as ab initio methods at orders-of-magnitude speedup. Until now, MLFFs mainly capture short-range interactions in small molecules or periodic materials, due to the increased complexity of constructing models and obtaining reliable reference data for large molecules, where long-ranged many-body effects become important. This work proposes a general approach to constructing accurate MLFFs for large-scale molecular simulations (GEMS) by training on "bottom-up" and "top-down" molecular fragments of varying size, from which the relevant physicochemical interactions can be learned. GEMS is applied to study the dynamics of alanine-based peptides and the 46-residue protein crambin in aqueous solution, allowing nanosecond-scale MD simulations of >25k atoms at essentially ab initio quality. Our findings suggest that structural motifs in peptides and proteins are more flexible than previously thought, indicating that simulations at ab initio accuracy might be necessary to understand dynamic biomolecular processes such as protein (mis)folding, drug-protein binding, or allosteric regulation.

preprint2020arXiv

Exact marginal inference in Latent Dirichlet Allocation

Assume we have potential "causes" $z\in Z$, which produce "events" $w$ with known probabilities $β(w|z)$. We observe $w_1,w_2,...,w_n$, what can we say about the distribution of the causes? A Bayesian estimate will assume a prior on distributions on $Z$ (we assume a Dirichlet prior) and calculate a posterior. An average over that posterior then gives a distribution on $Z$, which estimates how much each cause $z$ contributed to our observations. This is the setting of Latent Dirichlet Allocation, which can be applied e.g. to topics "producing" words in a document. In this setting usually the number of observed words is large, but the number of potential topics is small. We are here interested in applications with many potential "causes" (e.g. locations on the globe), but only a few observations. We show that the exact Bayesian estimate can be computed in linear time (and constant space) in $|Z|$ for a given upper bound on $n$ with a surprisingly simple formula. We generalize this algorithm to the case of sparse probabilities $β(w|z)$, in which we only need to assume that the tree width of an "interaction graph" on the observations is limited. On the other hand we also show that without such limitation the problem is NP-hard.