Search arXiv⌕ Search

arXiv · 0811.0903

Pairwise maximum entropy models for studying large biological systems: when they can and when they can't work

Abstract

One of the most critical problems we face in the study of biological systems is building accurate statistical descriptions of them. This problem has been particularly challenging because biological systems typically contain large numbers of interacting elements, which precludes the use of standard brute force approaches. Recently, though, several groups have reported that there may be an alternate strategy. The reports show that reliable statistical models can be built without knowledge of all the interactions in a system; instead, pairwise interactions can suffice. These findings, however, are based on the analysis of small subsystems. Here we ask whether the observations will generalize to systems of realistic size, that is, whether pairwise models will provide reliable descriptions of true biological systems. Our results show that, in most cases, they will not. The reason is that there is a crossover in the predictive power of pairwise models: If the size of the subsystem is below the crossover point, then the results have no predictive power for large systems. If the size is above the crossover point, the results do have predictive power. This work thus provides a general framework for determining the extent to which pairwise models can be used to predict the behavior of whole biological systems. Applied to neural data, the size of most systems studied so far is below the crossover point.

Explore related subjects

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

Yasser Roudi, Sheila Nirenberg, Peter Latham. 2008-11-06. Pairwise maximum entropy models for studying large biological systems: when they can and when they can't work. https://doi.org/10.1371/journal.pcbi.1000380

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related papers

Multimodal AI predicts clinical outcomes of drug combinations from preclinical data

Predicting clinical outcomes from preclinical data is essential for selecting safe and effective drug combinations and for reducing late-stage failures. AI models use molecular structure and target annotations, and do not leverage the perturbation readouts that report how a compound acts in a cellular context. Here we introduce Madrigal, a multimodal AI model that learns from structural, pathway, cell-viability, and transcriptomic data. Madrigal aligns these modalities across 21,842 compounds into a shared latent space and predicts combination outcomes even for drugs observed in only a subset of the data modalities. Trained on 158 expert-curated and 795 patient-reported combination outcomes, Madrigal outperforms single-modality and state-of-the-art multimodal methods. Ablations show that modality alignment and multimodal input each improve predictive performance. Madrigal predicts elevated risk for combinations that share membrane transporters. In head-to-head trials that compare two combination arms,the arm with the higher observed incidence of neutropenia, anemia, alopecia, or hypoglycemia receives the higher predicted risk in 25 of 28 comparisons. In MASH, Madrigal ranks resmetirom among the candidates with favorable predicted safety when paired with type 2 diabetes drugs. Madrigal also improves adverse-event prediction in a longitudinal patient cohort and an independent oncology cohort and predicts efficacy in primary acute myeloid leukemia samples and patient-derived xenografts.

q-bio.QM↗

ProteoEM: probabilistic protein abundance estimation from iterative affinity traces

Single-molecule affinity mapping enables molecular-level measurement of proteins and proteoforms, but imperfect and nonspecific probe binding makes individual affinity traces compatible with multiple molecular identities. Accurate abundance estimation therefore requires apportionment of ambiguous traces by weight rather than assignment to a single candidate. We developed ProteoEM, an expectation-maximization framework for weighted proteoform quantification, inspired by transcript abundance estimation methods for RNA sequencing and released as an open-source Python package. ProteoEM evaluates each molecule against every candidate using fixed, pre-calibrated probe-response rates held separate from the abundance estimate, while retaining the full likelihood of the observed affinity features. The framework estimates proteoform abundances, reports indistinguishable proteoforms as groups when measurements cannot separate them, and accounts for differential observation yields to distinguish the composition of observed molecules from that of the source sample. In simulations, ProteoEM accurately recovered the underlying molecular composition where approaches that reduce each trace to a hard yes/no call introduced substantial errors. ProteoEM's performance was insensitive to a moderate, uniform calibration error but was biased by informative missing data and by proteoforms absent from the reference. When observation yields were known, it also recovered source-sample composition from observed molecular counts. ProteoEM provides an open-source, reproducible framework for quantitative analysis of single-molecule affinity measurements, and these results motivate validation on experimental molecule-level data.

q-bio.QM↗

PRAXIS-VirtualCell: A Programmable and Trustworthy Framework for Agentic Virtual Cell Experiments

Virtual cells are evolving from single-task predictive models toward programmable biological simulation systems, yet heterogeneous data, models, and validation evidence still lack a unified organizational framework. Here, we present PRAXIS-VirtualCell, a modular framework that organizes biological data, predictive models, perturbations, adapters, execution environments, and validation evidence to enable reproducible and auditable virtual experiments. The system supports cross-species tasks spanning Escherichia coli, Saccharomyces cerevisiae, and human K562 cells, while using biological contracts and evidence-aware execution to distinguish supported predictions from extrapolation and abstention. By further integrating agentic orchestration, PRAXIS-VirtualCell automatically translates natural-language questions into traceable virtual experiments, providing a unified runtime foundation for trustworthy and scalable Virtual Cell systems.

q-bio.QM↗