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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

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

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

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

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↗
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↗
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

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

Large-scale spatial variable gene atlas for spatial transcriptomics

Spatial variable genes (SVGs) reveal critical information about tissue architecture, cellular interactions, and disease microenvironments. As spatial transcriptomics (ST) technologies proliferate, accurately identifying SVGs across diverse platforms, tissue types, and disease contexts has become both a major opportunity and a significant computational challenge. Here, we present a comprehensive benchmarking study of 20 state-of-the-art SVG detection methods using human slides from STimage-1K4M, a large-scale resource of ST data comprising 662 slides from more than 18 tissue types. We evaluate each method across a range of biologically and technically meaningful criteria, including recovery of pathologist-annotated domain-specific markers, cross-slide reproducibility, scalability to high-resolution data, and robustness to technical variation. Our results reveal marked differences in performance depending on tissue type, spatial resolution, and study design. Beyond benchmarking, we construct the first cross-tissue atlas of SVGs, enabling comparative analysis of spatial gene programs across cancer and normal tissues. We observe similarities between pairs of tissues that reflect developmental and functional relationships, such as high overlap between thymus and lymph node, and uncover spatial gene programs associated with metastasis, immune infiltration, and tissue-of-origin identity in cancer. Together, our work defines a framework for evaluating and interpreting spatial gene expression and establishes a reference resource for the ST community.

stat.AP↗
arXiv2026

BIRDS: Characterizing and Understanding Biodiversity Impact of Large Language Model Serving

Large language model (LLM) serving creates environmental impacts beyond carbon and water, including ecosystem damage through biodiversity-related pathways. We present BIRDS, a framework for Biodiversity Impact of Request-Driven LLM Serving. BIRDS defines request-level functional units, quantifies operational and embodied biodiversity impact, and introduces Quality-Normalized Biodiversity Impact (QNBI) to jointly analyze ecological impact and response quality. Across diverse workloads, models, GPUs, and regions, BIRDS reveals that biodiversity impact accumulates at scale and exposes quality-aware serving tradeoffs. The code is available at https://github.com/TianyaoShi/BIRDS.

q-bio.OT↗
arXiv2025

Complexity of Activity Patterns in a Bio-Inspired Hopfield-Type Network in Different Topologies

Neural network models capable of storing memory have been extensively studied in computer science and computational neuroscience. The Hopfield network is a prototypical example of a model designed for associative, or content-addressable, memory and has been analyzed in many forms. Further, ideas and methods from complex network theory have been incorporated into artificial neural networks and learning, emphasizing their structural properties. Nevertheless, the temporal dynamics also play a vital role in biological neural networks, whose temporal structure is a crucial feature to examine. Biological neural networks display complex intermittency and, thus, can be studied through the lens of the temporal complexity (TC) theory. The TC approach look at the metastability of self-organized states, characterized by a power-law decay in the inter-event time distribution and in the total activity distribution or a scaling behavior in the corresponding event-driven diffusion processes. In this study, we present a temporal complexity (TC) analysis of a biologically-inspired Hopfield-type neural network model. We conducted a comparative assessment between scale-free and random network topologies, with particular emphasis on their global activation patterns. Our parametric analysis revealed comparable dynamical behaviors across both neural network architectures. Furthermore, our investigation into temporal complexity characteristics uncovered that seemingly distinct dynamical patterns exhibit similar temporal complexity behaviors. In particular, similar power-law decay in the activity distribution and similar complexity levels are observed in both topologies, but with a much reduced noise in the scale-free topology. Notably, most of the complex dynamical profiles were consistently observed in scale-free network configurations, thus confirming the crucial role of hubs in neural network dynamics.

q-bio.NC↗
arXiv2026

On a Geometry of Interbrain Networks

Effective analysis in neuroscience benefits significantly from robust conceptual frameworks. Traditional metrics of interbrain synchrony in social neuroscience typically depend on fixed, correlation-based approaches, restricting their explanatory capacity to descriptive observations. Inspired by the successful integration of geometric insights in network science, we propose leveraging discrete geometry to examine the dynamic reconfigurations in neural interactions during social exchanges. Unlike conventional synchrony approaches, our method interprets inter-brain connectivity changes through the evolving geometric structures of neural networks. This geometric framework is realized through a pipeline that identifies critical transitions in network connectivity using entropy metrics derived from curvature distributions. By doing so, we significantly enhance the capacity of hyperscanning methodologies to uncover underlying neural mechanisms in interactive social behavior.

q-bio.NC↗
arXiv2026

Structural Hierarchy and Geometry in Molecular Representation Learning

Molecular self-supervised learning uses chemical structures to guide which molecular embeddings should be similar. We study whether explicitly encoding a molecule's Bemis-Murcko scaffold and using it to supervise the molecular embedding changes what the model learns. We further test whether this effect depends on the embedding geometry by comparing Euclidean and Lorentz contrastive objectives. Across two augmentation strengths, scaffold-supervised models consistently organize molecules according to both identical and structurally related scaffolds. The resulting embeddings also improve molecular property prediction on several tasks, while the exact gains depend on the predicted property. The effect of scaffold supervision on molecular organization is stronger under Lorentz objectives, but neither geometry provides a consistent overall advantage. These results show that explicitly teaching the relation between a molecule and its structural core can reliably shape the organization of molecular embedding space, while the extent of usefulness of this organization remains task dependent.

cs.LG↗
arXiv2026

Rate-Coding Bundle Memory: A Unified Model of Memory and Control for Symbolic Computation in the Brain

We propose a neurobiologically plausible model of cognition that combines the advantages of connectionist and symbolic systems, and that can explain a wide range of cognitive phenomena. This model, called Rate-Coding Bundle Memory (RCBM), is based on the Symbolic Subsystem Hypothesis, which posits that the brain implements a symbolic subsystem within its fundamentally connectionist nature. RCBM is a hybrid model that uses rate coding to represent symbols in a continuous space, and it uses a bundle memory system to store and retrieve these symbols. The model is capable of solving a wide range of cognitive phenomena, including one-shot learning, pattern separation, and the binding problem. We argue that RCBM provides a promising framework for understanding the nature of cognition, and that it can be used to develop more sophisticated models of cognition in the future.

q-bio.NC↗
arXiv2026

"More Is Different'' in Neural Circuits: Algebraic Emergence of Effective Theories in Canonical Recurrent Motifs of Biological Neuronal Networks

Canonical neural circuit motifs are usually described functionally: divisive normalization rescales population activity by a pooled signal, and winner-take-all competition selects one pattern through recurrent excitation and shared inhibition. We represent them, and their compositions, algebraically as finite transformation systems and analyze the transition monoids generated by their input-conditioned updates, distinguishing structure already present in a generator from structure that appears only through composition, and, on a joint state space, structure inherited from one factor from structure that lives on a joint configuration. Individually aperiodic updates can generate non-aperiodic monoids. In the WTA, every frozen-drive generator collapses to fixed points, yet short input sequences create local cycles of winner-dependent inhibitory gating: globally dissipative dynamics with a reversible action. The strongest result arises in WTA-to-DN composition. The composed monoid then contains a genuinely composite local cycle in which normalization state and the winner's gating state change together, although every primitive generator is aperiodic. Holonomy analysis certifies this as a group component of the Krohn-Rhodes cascade rather than an incidental cycle, and finds most group-carrying image sets on joint configurations, whereas the uncoupled product has none. An exhaustive interface sweep shows that the composite cycle is a property of the coupling rather than of a chosen map. If motifs are building blocks of neural computation, composing them is a form of programming: one chooses primitives and interfaces so that the generated algebra has the intended repertoire. The transition monoid is that repertoire - what a primitive presents to any later construction. Recurrent circuits are compositional transformation systems; their algebra constrains what they can be programmed to compute.

q-bio.NC↗
arXiv2026

Reconstruction-Aware Cryo-EM Particle Picking

Cryo-electron microscopy (cryo-EM) determines the structures of proteins and macromolecular assemblies at near-atomic resolution, and the final 3D reconstruction depends on extracting a clean particle stack from noisy micrographs. This extraction decomposes into three sub-tasks, namely particle picking, contamination removal, and 2D class selection. Each of them, however, is trained and evaluated in isolation, and none is optimized for the reconstruction. We instead integrate the three sub-tasks into a single pipeline posed against downstream reconstruction quality. We instantiate the pipeline with a state-of-the-art component for each sub-task, CryoTransformer picking permissively, MicrographCleaner masking contamination, and CryoSift selecting 2D classes by a continuous quality score, and close the loop with a fine-tuning step that returns the surviving particles to the picker. The pipeline achieves a better 3D resolution than every picker we compare. We also show that the best 2D F1 is not the best resolution, so particle selection is better treated as one reconstruction-aware pipeline judged by the map it delivers.

q-bio.BM↗
arXiv2026

Multiscale Community-Based Fingerprinting of Signed Functional Networks

Objective: Recent studies demonstrate that functional connectomes contain subject-specific signatures, or \textit{fingerprints}, that can identify individuals across repeated sessions and tasks. Existing methods mostly rely on edge-level features that are sensitive to noise, difficult to interpret, and limited in their ability to generalize across tasks and datasets. Methods: We propose a multiscale community-based functional connectome fingerprinting framework that characterizes each individual by the mesoscale structure of their functional networks. We introduce a signed multilayer community detection framework that incorporates both correlated and anti-correlated brain activity to identify subject-specific community structures across tasks and sessions. Graph-theoretic metrics are then computed from the resulting joint community structures to derive low-dimensional community-level fingerprint representations. Results: The proposed framework is evaluated on 810 healthy control subjects from the Human Connectome Project (HCP). The results show that community-based fingerprints provide a reliable and interpretable substrate for individualized brain characterization across sessions and tasks. Conclusion: Mesoscale community structure provides meaningful and discriminative subject-specific fingerprints. Significance: The proposed framework offers a promising foundation for precision neuroimaging and personalized neuroscience applications.

q-bio.NC↗