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arXiv2026

SCALE:Scalable Conditional Atlas-Level Endpoint transport for virtual cell perturbation prediction

Virtual-cell models aim to predict how cell populations respond to perturbations, but control and treated cells are measured as unpaired populations, complicating the learning of perturbation-specific effects. We present SCALE, a conditional transport model that represents cells as unordered sets and predicts treated populations without cell-level matching. A shared set-aware encoder and conditional DiT backbone learn latent transport, making endpoint supervision directly delta-aligned without an auxiliary delta objective. Across genetic, chemical, developmental and immune perturbations, SCALE recovered gene-expression changes, response directions and population structure. In CRISPR data with dominant cell-line effects, SCALE outperformed competing methods across seven metrics and maintained separation among gene-target representations rather than collapsing them into a shared region. SCALE further prioritized cytokines predicted to produce distinct immune activation and inflammatory responses. Experiments using matched PBMC samples from three donors confirmed these predicted differences. Together, SCALE enables perturbation-specific prediction from unpaired populations and supports experimental prioritization.

cs.LG↗

arXiv2026

Science sandboxes measure the scientific capability of AI agents

Scientific progress depends not only on finding solutions, but on learning the rules that explain why they work and using that understanding to design better experiments. We introduce science sandboxes, a framework for studying this capability in AI agents through repeated cycles of experimentation, feedback, and hypothesis revision. Science sandboxes invite an agent to query the natural world in different ways, ranging from "wet" physical experiments, to "damp" predictive models trained on empirical data, to "dry" invented rules. By establishing a common experimental loop and a protocol for evaluating agents within it, science sandboxes allow assessment of both quantitative performance on specific metrics and qualitative scientific reasoning, across a spectrum of empirical verifiability. Here, we instantiate this framework in two biological settings, models of regulatory genomics and protein fitness prediction, and examine the capabilities of frontier agents. Across these settings, we could see when agents successfully optimized a quantitative metric without understanding the rules underlying the system. In particular, their scientific reasoning deteriorated when they encountered systems whose rules fell outside familiar biological priors. By highlighting such failure modes, science sandboxes make the frontier of scientific capability measurable and provide a controlled setting in which to study and ultimately expand it.

q-bio.QM↗

arXiv2026

Benchmarking Peptide-Protein Affinity Prediction Across Peptide and Target Shifts

Peptide-protein affinity models are often evaluated with a single data split, obscuring whether they interpolate among measurements for observed targets or generalize across peptide or target shifts. We integrated three sources of quantitative peptide-protein binding data to obtain 11,349 deduplicated pairs and benchmarked ten peptide representations, ESM-2 protein embeddings, and six regressors under peptide-similarity, within-target, and leave-target-out partitions. Across 60 matched representation-regressor configurations, mean test Spearman correlations were 0.462, 0.669, and 0.530, respectively. The top configuration shifted from ECFP-16 count fingerprints with random forest in the first two settings to HELM-BERT with Extra Trees when exact target sequences were excluded. Representation-rank correlations ranged from -0.042 to 0.624 across partitions, whereas regressor-rank correlations ranged from 0.771 to 0.943. Learning curves showed that representation differences were largest with limited supervision and narrowed as training data increased. PeptideCLM-2 adaptation and simple element-wise interaction features provided no consistent gain over a frozen encoder and direct concatenation under the tested protocols. These conclusions are specific to a dataset that pools transformed Kd, Ki, and IC50 measurements and to target exclusion at the exact-sequence level. Peptide-protein affinity benchmarks should therefore align data partitions with the intended use and jointly assess the effects of data scale, molecular representation, and downstream learner.

cs.LG↗

arXiv2026

Storage-Centric System Designs for Enabling Fast, Efficient, and Low-Cost Genomic and Metagenomic Analyses

Genomic and metagenomic analyses play critical roles in many fields, such as precision medicine, urgent clinical settings, discovering early warnings of communicable diseases, ensuring food safety through pathogen monitoring, agriculture, and scientific discovery. Due to the challenges of analyzing and storing massive volumes of genomic and metagenomic sequence data, significant efforts have been made to accelerate (meta)genomic analyses and store sequence data compressed. Despite the benefits of these techniques, we identify two major outstanding problems in accessing stored sequence data and supplying it to the analysis units: (i) the data movement bottleneck due to moving large amounts of low-reuse data from storage and the unnecessary burden on the rest of the system, and (ii) the data preparation bottleneck, where compressed sequence data needs to be first decompressed and formatted before analysis. In this dissertation, we present customized storage-centric systems, which efficiently (i) analyze (meta)genomic data inside the storage system, and (ii) enable highly-compressed storage and high-performance access of large-scale sequence data, thereby alleviating the overheads of data movement, computation, and data preparation. We demonstrate that the proposed systems significantly improve system performance, energy efficiency, and system cost-efficiency of (meta)genomic analysis. We hope that the storage-centric systems proposed in this dissertation facilitate the broader adoption of (meta)genomic analyses and inspire future research to fundamentally improve the performance, energy efficiency, and cost-effectiveness of other data-intensive application domains related to health and life sciences.

cs.AR↗

arXiv2026

mRNA Design and Optimization with Deep Knowledge-Infused Approach

The mRNA optimization is essential for mRNA vaccines, therapies, and industrial protein production. Based on current explorations, an ideal optimization approach should simultaneously (i) prevent unintended amino-acid changes, (ii) optimize multiple, biologically relevant objectives, and (iii) retain computational efficiency. However, existing methods are forced to trade off between these perspectives, forming an "impossible triangle." We present RNop, a knowledge-infused Transformer that integrates mechanism-aligned losses to address this problem. By encoding biological prior knowledge in losses, RNop makes knowledge infusion explicit and controllable across optimization focus. Trained on over 6 million sequences, in silico analyses show RNop resolves the "impossible triangle" of mRNA optimization with absolute sequence fidelity, significantly improved biological metrics, and high throughput. In in vitro validation, it can deliver up to 2.28-fold expression gain. Ablation studies reveal how each prior contributes to targeted improvements, yielding mechanism-level interpretability. RNop represents a shift in mRNA optimization methodology: by infusing explicit and interpretable knowledge, the "black-box" mRNA design can be transformed into a predictable, explainable engineering problem. RNop is designed as an extensible platform: additional biological priors can be incorporated as modular, mechanism-aligned loss functions, enabling future development and adaptation to related sequence design problems.

q-bio.QM↗

arXiv2026

AGRICAM: A Track-Mounted Crop Pollination Monitoring Robot

Insect pollination is critical for global food production, yet monitoring pollinators at commercial farm scale remains a challenge. Recent advances in computer vision and deep learning have enabled detailed analysis of pollinator behaviour, but monitoring must trade-off detail against spatial coverage and human or technological resources. This paper presents the Automated Guided Robot for Insect and Crop Activity Monitoring (AGRICAM), a purpose-built robotic system designed to meet the requirements of large-scale pollination monitoring in protected cropping systems. AGRICAM operates autonomously on low-cost, easily installed track for movement along crop rows, without disrupting farm operations or insect behaviour. The platform integrates two RGB cameras, microclimate sensors, GPS and RFID modules, motion sensors, and 4G cellular network connectivity for data transmission. A web interface enables remote device configuration and scheduling. The system autonomously captures video and image data of insects' locations and local environmental conditions. These are transferred to the cloud and analysed using computer vision models to quantify pollinator visitation and spatio-temporal activity variation. We deployed the system on a commercial blueberry farm to demonstrate and test its capability. It successfully mapped insect pollination patterns across 80 m long industrial polytunnels over 30 hours. This data enabled spatial analyses of insect activity we used to confirm a uniform pollinator distribution within polytunnels, as desired by the farm management team. The data also highlighted variation of insect activity associated with time of day and microclimate. AGRICAM therefore has been shown to be a scalable, automated crop pollination monitor that can support data-driven decisions to enhance pollination management, thereby improving crop productivity and food security.

cs.CV↗

arXiv2026

Neuromorphic architectures as numerical solvers for computational neuroscience

Neuromorphic computing is closely associated with spiking neuronal networks. However, an alternative class of so-called "rate-based" models arising from computational neuroscience and machine learning forgoes spiking interactions and instead relies on continuous coupling between neurons. Existing neuromorphic implementations designed around spike-based interactions are not well-suited for emulating such models. Here view the distributed simulation of these models as message-passing algorithms on parallel hardware. Leveraging prior art in numerical algorithms and distributed simulation, we outline steps that enable the design of efficient digital neuromorphic accelerators for non-spiking neuronal models. In particular, we show that multi-bit packets, rather than spikes, are the most efficient communication strategy in packet-switched networks and that compared to basic numerical integration methods, higher-order differential equation solvers decrease both computation and communication costs while achieving lower numerical error, but that these benefits are ultimately limited by arithmetic precision. Using our proposed design principles, we convert an existing neuromorphic architecture into a distributed numerical solver - a spikeless neuromorphic system - for continuously-coupled neuronal models. We thereby demonstrate that our theoretical considerations indeed translate into practical advantages, namely reduced energy consumption and delay.

cs.AR↗

arXiv2026

FoldKit: A Python library for efficient storage and retrieval of co-folding predictions

AlphaFold 3 (AF3) enables structure prediction of biomolecular complexes through co-folding multiple interacting molecules, making it increasingly useful for de novo protein design and for large-scale studies of protein-protein, protein-peptide, and other biomolecular interactions. However, systematic co-folding experiments can produce large volumes of output data, particularly when multiple random seeds and samples are generated for each input complex. We introduce FoldKit, a Python package for efficient storage and analysis of large-scale AF3 co-folding results. FoldKit converts raw AF3 outputs into a compact, structured representation while preserving the metadata needed for downstream analysis. The FoldKit Python library provides convenient programmatic access to global, single chain, and interface confidence metrics such as pLDDT, pTM, ipTM, ipAE, and ipSAE, as well as an ensemble-level interface for accessing and aggregating these metrics for a single input across multiple seeds and samples. We benchmark FoldKit on three types of AF3 co-folding datasets: (i) a protein design campaign with 2 chains per input, (ii) a TCR-pMHC dataset with 4 chains per input, and (iii) a pooled-AF3 protein-protein interaction dataset with up to 22 chains per input. We find that FoldKit reduces storage requirements by approximately 5-15-fold compared to native AF3 outputs, depending on dataset composition, while maintaining direct programmatic access to individual predictions, ensembles, and confidence metrics. By reducing storage requirements and facilitating programmatic access to relevant outputs, FoldKit facilitates large-scale computational studies of biomolecular interactions. FoldKit is available from PyPI and can be installed using pip.

q-bio.QM↗

arXiv2026

Efficient Auto-Interpretability of AI Models in Biology

Sparse autoencoders (SAEs), and other interpretability methods could turn AI models in Biology and other fields into engines of scientific discovery by explaining the superhuman capabilities of those models. However, a latent is only useful if we know three things: whether it is coherent, whether it can be described, and whether that description has predictive power. These questions are routinely conflated. We assemble them into a single pipeline and report the practical innovations each stage required. First, cross-seed dictionary stability prioritises which latents are worth spending resources to investigate. Second, an intruder-detection task asks whether a latents activating examples share a recognizable pattern. Third, a separate pass proposes a candidate biological description which we convert into falsifiable predictions which can be tested in silico. Deployed on the Boltz-1 Pairformer trunk, stability prioritisation finds interpretable latents using about 4.4 times fewer latent evaluations each, and at 5.2 times lower measured cost, while recovering over half of them, and the external check shows the surfaced motifs are significantly enriched for their claimed annotations. The results also suggest a possible tension: the cross- seed stability might be selecting for some types of features, like structure-related ones, much more than others, such as function-related features.

q-bio.QM↗

arXiv2026

Propensity Straight-Through Gradients for Discrete Stochastic Systems

Continuous-time Markov chains (CTMCs) provide the backbone for modeling discrete stochastic dynamics across applied, physical, and biological sciences. Their integration with modern gradient-based machine learning, however, is limited by the hard categorical event selection intrinsic to Gillespie-type simulation algorithms. We exploit the affine state update to obtain the exact one-step conditional-mean sensitivity by differentiating normalized reaction propensities. We pair this backward rule with exact forward trajectories to define the propensity straight-through (PST) estimator. At the trajectory level, we show that one-step sensitivities composed across events can depart from the exact multistep sensitivity. We derive the resulting per-step discrepancy in closed form and prove that it vanishes identically for affine downstream dependence. PST matches the accuracy of Gumbel-Softmax straight-through across all benchmarks: reversible dimerization (0.06% error), a genetic oscillator (1.7% error), a 50-task repressilator suite (0.17% median error), and patch-clamp ion-channel recordings ($R^2$ = 0.988). Under matched settings, PST converges 3.0-fold faster on the oscillator and 2.1-fold faster on the ion channel. At deep-learning scale, PST trains a 203,796-parameter stochastic reaction network with hard sampling, reaching 98.22% MNIST digit classification accuracy. By differentiating an exact conditional mean rather than a relaxed sample, PST offers a temperature- and Gumbel-free path to scalable gradient-based learning through exact stochastic trajectories.

q-bio.QM↗

arXiv2026

SureRoute: Toward a Hallucination-Free Self-Improving Platform for Retrosynthesis

AI models, including large language models, are increasingly integrated into scientific discovery workflows, yet they remain prone to hallucination. In experimental sciences, such errors translate directly into failed wet-lab validations and wasted resources; in self-improving agentic systems, confident errors risk being reinforced rather than corrected. Retrosynthesis provides a representative example of this failure mode: existing models can generate chemically plausible routes, but cannot reliably determine which routes are experimentally feasible. We define \textbf{Chemical Hallucination} as a route that appears valid yet fails under competing reactive sites, unresolved selectivity, or missing mechanistic support, a failure largely invisible to the Recall@$K$ metric. We introduce \textbf{SureRoute}, a chemical verifier-anchored retrosynthesis platform that suppresses Chemical Hallucination. SureRoute combines a multi-model ensemble, data asset retrieval, and \textbf{ChemHarness}, an executable chemical intuition engine for route verification and reliability-first ranking. On a benchmark of 350 real-world industrial targets, SureRoute reaches 74.3\% recall@1, 2.2--3.5$\times$ that of seven single-step models and three frontier LLMs, while cutting top-1 Chemical Hallucination to 4.6\%, a 4--6$\times$ reduction relative to frontier LLMs. As a model-agnostic reranker, ChemHarness drives detectable hallucination toward near-zero across arbitrary backbone candidates. SureRoute shows that reliable scientific AI requires not only strong generation, but executable verification.

q-bio.QM↗

arXiv2026

OmniBioTwin: A System-of-Twinned-Systems Framework for Health Digital Twins

Health digital twins (HDTs) promise patient-specific modeling and decision support but current approaches remain structurally fragmented: monolithic models that address a single organ or task lack cross-scale fidelity, while system-level twins lack generalizable architectural frameworks. We propose OmniBioTwin, a System-of-Twinned-Systems (SoTS) framework that organizes HDTs as modular computational entities coupled through explicit interaction operators within a multi-layer network architecture. The framework comprises seven coordinated layers - spanning data integration, autonomous twin modeling, cross-scale coupling, temporal synchronization, and human-in-the-loop decision support. We demonstrate OmniBioTwin by instantiating a multiscale twin for glucagon-like peptide-1 (GLP-1) signaling pathways in Alzheimer's disease, illustrating how molecular, cellular, and organ-level twins can be composed and coupled within a unified system.

q-bio.QM↗

arXiv2025

Intelligent Software System for Low-Cost, Brightfield Segmentation: Algorithmic Implementation for Cytometric Auto-Analysis

Bright-field microscopy, a cost-effective solution for live-cell culture, is often the only resource available, along with standard CPUs, for many low-budget labs. The inherent challenges of bright-field images -- their noisiness, low contrast, and dynamic morphology -- coupled with a lack of GPU resources and complex software interfaces, hinder the desired research output. This article presents a novel microscopy image analysis framework designed for low-budget labs equipped with a standard CPU desktop. The Python-based program enables cytometric analysis of live, unstained cells in culture through an advanced computer vision and machine learning pipeline. Crucially, the framework operates on label-free data, requiring no manually annotated training data or training phase. It is accessible via a user-friendly, cross-platform GUI that requires no programming skills, while also providing a scripting interface for programmatic control and integration by developers. The end-to-end workflow performs semantic and instance segmentation, feature extraction, analysis, evaluation, and automated report generation. Its modular architecture supports easy maintenance and flexible integration while supporting both single-image and batch processing. Validated on several unstained cell types from the public dataset of livecells, the framework demonstrates superior accuracy and reproducibility compared to contemporary tools like Cellpose and StarDist. Its competitive segmentation speed on a CPU-based platform highlights its significant potential for basic research and clinical applications -- particularly in cell transplantation for personalised medicine and muscle regeneration therapies. The access to the application is available for reproducibility

q-bio.QM↗

arXiv2025

High-Throughput Low-Cost Segmentation of Brightfield Microscopy Live Cell Images

Live cell culture is crucial in biomedical studies for analyzing cell properties and dynamics in vitro. This study focuses on segmenting unstained live cells imaged with bright-field microscopy. While many segmentation approaches exist for microscopic images, none consistently address the challenges of bright-field live-cell imaging with high throughput, where temporal phenotype changes, low contrast, noise, and motion-induced blur from cellular movement remain major obstacles. We developed a low-cost CNN-based pipeline incorporating comparative analysis of frozen encoders within a unified U-Net architecture enhanced with attention mechanisms, instance-aware systems, adaptive loss functions, hard instance retraining, dynamic learning rates, progressive mechanisms to mitigate overfitting, and an ensemble technique. The model was validated on a public dataset featuring diverse live cell variants, showing consistent competitiveness with state-of-the-art methods, achieving 93% test accuracy and an average F1-score of 89% (std. 0.07) on low-contrast, noisy, and blurry images. Notably, the model was trained primarily on bright-field images with limited exposure to phase- contrast microscopy (<20%), yet it generalized effectively to the phase-contrast LIVECell dataset, demonstrating modality, robustness and strong performance. This highlights its potential for real- world laboratory deployment across imaging conditions. The model requires minimal compute power and is adaptable using basic deep learning setups such as Google Colab, making it practical for training on other cell variants. Our pipeline outperforms existing methods in robustness and precision for bright-field microscopy segmentation. The code and dataset are available for reproducibility 1.

q-bio.QM↗

arXiv2024

A motion-based compression algorithm for resource-constrained video camera traps

Field-captured video facilitates detailed studies of spatio-temporal aspects of animal locomotion, decision-making and environmental interactions including predator-prey relationships and habitat utilisation. But even though data capture is cheap with mass-produced hardware, storage, processing and transmission overheads provide a hurdle to acquisition of high resolution video from field-situated edge computing devices. Efficient compression algorithms are therefore essential if monitoring is to be conducted on single-board computers in situations where such hurdles must be overcome. Animal motion tracking in the field has unique characteristics that necessitate the use of novel video compression techniques, which may be underexplored or unsuitable in other contexts. In this article, we therefore introduce a new motion analysis-based video compression algorithm specifically designed for camera traps. We implemented and tested this algorithm using a case study of insect-pollinator motion tracking on three popular edge computing platforms. The algorithm identifies and stores only image regions depicting motion relevant to pollination monitoring, reducing overall data size by an average of 87% across diverse test datasets. Our experiments demonstrate the algorithm's capability to preserve critical information for insect behaviour analysis through both manual observation and automatic analysis of the compressed footage. The method presented in this paper enhances the applicability of low-powered computer vision edge devices to remote, in situ animal motion monitoring, and improves the efficiency of playback during behavioural analyses. Our new software, EcoMotionZip, is available Open Access.

cs.CV↗