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Sep 21

Heterogeneous synaptic motifs bridge microscale structure and macroscale nonlinear dynamics

Recent breakthroughs in synaptic-resolution network connectomics have revealed that brain circuits feature fine-scale structural connectivity, such as pairs of correlated synaptic couplings known as second-order motifs. Large-scale recordings of neuronal activity in networks containing nonlinear neurons reveal macroscopic heterogeneous population dynamics throughout the brain. These findings rekindle the inquiry into this intriguing question: Can microscale synaptic structures contribute to macroscopic heterogeneous dynamics and computations in ways that canonical brain circuit models cannot? To answer this question, we create random RNNs with various cell types, nonlinear non-negative neural responses, and arbitrary marginal and second-order correlated synaptic statistics. We derive mean-field low-rank equations for P-population networks in which the pre- and postsynaptic neuronal population identities determine the synaptic and motif strengths. Our framework requires 2P latent dynamic variables with P variables describing mean population activity and P variables capturing within-population variability. Theoretical and simulational results demonstrate that chain motifs induce correlations in synaptic variability, enabling microscopic fluctuations to be integrated and influence mesoscopic mean population dynamics. We apply this framework to reverse engineer network connectivity that recapitulates the heterogeneous activity across the population in the mouse primary visual cortex. By bridging the gap between synaptic organization and nonlinear heterogeneous population dynamics, our results offer a principled approach and testable predictions regarding the relationship between fine-scale connectivity, heterogeneous dynamics, and functional computations.

  • 4 authors
·
Jun 25

MotIF: Motion Instruction Fine-tuning

While success in many robotics tasks can be determined by only observing the final state and how it differs from the initial state - e.g., if an apple is picked up - many tasks require observing the full motion of the robot to correctly determine success. For example, brushing hair requires repeated strokes that correspond to the contours and type of hair. Prior works often use off-the-shelf vision-language models (VLMs) as success detectors; however, when success depends on the full trajectory, VLMs struggle to make correct judgments for two reasons. First, modern VLMs are trained only on single frames, and cannot capture changes over a full trajectory. Second, even if we provide state-of-the-art VLMs with an aggregate input of multiple frames, they still fail to detect success due to a lack of robot data. Our key idea is to fine-tune VLMs using abstract representations that are able to capture trajectory-level information such as the path the robot takes by overlaying keypoint trajectories on the final image. We propose motion instruction fine-tuning (MotIF), a method that fine-tunes VLMs using the aforementioned abstract representations to semantically ground the robot's behavior in the environment. To benchmark and fine-tune VLMs for robotic motion understanding, we introduce the MotIF-1K dataset containing 653 human and 369 robot demonstrations across 13 task categories. MotIF assesses the success of robot motion given the image observation of the trajectory, task instruction, and motion description. Our model significantly outperforms state-of-the-art VLMs by at least twice in precision and 56.1% in recall, generalizing across unseen motions, tasks, and environments. Finally, we demonstrate practical applications of MotIF in refining and terminating robot planning, and ranking trajectories on how they align with task and motion descriptions. Project page: https://motif-1k.github.io

  • 4 authors
·
Sep 15, 2024

MOTIF: A Large Malware Reference Dataset with Ground Truth Family Labels

Malware family classification is a significant issue with public safety and research implications that has been hindered by the high cost of expert labels. The vast majority of corpora use noisy labeling approaches that obstruct definitive quantification of results and study of deeper interactions. In order to provide the data needed to advance further, we have created the Malware Open-source Threat Intelligence Family (MOTIF) dataset. MOTIF contains 3,095 malware samples from 454 families, making it the largest and most diverse public malware dataset with ground truth family labels to date, nearly 3x larger than any prior expert-labeled corpus and 36x larger than the prior Windows malware corpus. MOTIF also comes with a mapping from malware samples to threat reports published by reputable industry sources, which both validates the labels and opens new research opportunities in connecting opaque malware samples to human-readable descriptions. This enables important evaluations that are normally infeasible due to non-standardized reporting in industry. For example, we provide aliases of the different names used to describe the same malware family, allowing us to benchmark for the first time accuracy of existing tools when names are obtained from differing sources. Evaluation results obtained using the MOTIF dataset indicate that existing tasks have significant room for improvement, with accuracy of antivirus majority voting measured at only 62.10% and the well-known AVClass tool having just 46.78% accuracy. Our findings indicate that malware family classification suffers a type of labeling noise unlike that studied in most ML literature, due to the large open set of classes that may not be known from the sample under consideration

  • 4 authors
·
Nov 29, 2021

Motif 3: Technical Report

We introduce Motif 3, a decoder-only Mixture-of-Experts language model with 314 billion total parameters and 13.2 billion activated per token. Each sparse MoE layer contains 384 routed experts, with eight selected per token. This fine-grained sparsity provides substantial expert capacity while limiting computation. Motif 3 is built around Grouped Differential Latent Attention (GDLA), which integrates grouped differential attention with the compressed key-value representation of Multi-head Latent Attention. The architecture further incorporates modified manifold-constrained hyper-connections, Expert Specific PolyNorm activations, and multi-token prediction to improve optimization stability, expert specialization, and inference efficiency. We pretrain Motif 3 on approximately 12.5 trillion tokens spanning web documents, STEM, code, mathematics, multilingual content, and domain-specialized corpora. Expert-balancing and numerical-stabilization techniques support stable training at scale, while selective MXFP8 computation and communication, memory-efficient fused kernels, and window-aware context parallelism enable training with context lengths up to 256K tokens. Our post-training pipeline combines general supervised fine-tuning, six specialist teachers trained with reinforcement learning, a software-engineering teacher trained with supervised fine-tuning, and Multi-teacher On-Policy Distillation. The resulting unified model consolidates complementary capabilities in reasoning, coding, tool use, professional work, long-context understanding, calibrated abstention, and instruction following. Across a broad evaluation suite, Motif 3 demonstrates competitive performance against leading open weight models, including strong results on long-horizon agentic tasks, mathematical reasoning, scientific knowledge, and hallucination-sensitive evaluation.

A Dataset for Interactive Vision-Language Navigation with Unknown Command Feasibility

Vision-language navigation (VLN), in which an agent follows language instruction in a visual environment, has been studied under the premise that the input command is fully feasible in the environment. Yet in practice, a request may not be possible due to language ambiguity or environment changes. To study VLN with unknown command feasibility, we introduce a new dataset Mobile app Tasks with Iterative Feedback (MoTIF), where the goal is to complete a natural language command in a mobile app. Mobile apps provide a scalable domain to study real downstream uses of VLN methods. Moreover, mobile app commands provide instruction for interactive navigation, as they result in action sequences with state changes via clicking, typing, or swiping. MoTIF is the first to include feasibility annotations, containing both binary feasibility labels and fine-grained labels for why tasks are unsatisfiable. We further collect follow-up questions for ambiguous queries to enable research on task uncertainty resolution. Equipped with our dataset, we propose the new problem of feasibility prediction, in which a natural language instruction and multimodal app environment are used to predict command feasibility. MoTIF provides a more realistic app dataset as it contains many diverse environments, high-level goals, and longer action sequences than prior work. We evaluate interactive VLN methods using MoTIF, quantify the generalization ability of current approaches to new app environments, and measure the effect of task feasibility on navigation performance.

  • 6 authors
·
Feb 4, 2022

Representation Transitions Reveal Predictive Structure in Complex Systems: A Trajectory-Level Reconstruction in a Critical System

Trajectories in complex systems often contain structure that is not captured by the population-averaged, scalar statistics traditionally used to describe them. Here we reconstruct, through independent numerical re-simulation rather than literature review, a systematic search across representational forms - from single scalar statistics, through two independent discrete multi-feature classification attempts, to a trajectory-level structural representation and a diagnostic surrogate test, to a continuous low-dimensional compression - applied to the same underlying trajectory ensemble in a critical complex system. Predictive failure is not explained by insufficient correlation: one discrete representation's own strongest individual feature correlates with the target more strongly (r=0.588) than the eventual successful representation's own headline statistic (r=0.540), yet fails to separate the ensemble's two most consequential cases - while the continuous representation succeeds, robustly, across eight independent scale-removal folds (r=0.677-0.717, all p<0.001). The determining factor was not correlation strength but whether the representation preserved the structure relevant to prediction. These results indicate that the choice of representation determines whether predictive structure in complex systems becomes accessible - a scientific variable in its own right, not a downstream analysis choice.

  • 1 authors
·
Aug 29

Scalable and Interpretable Identification of Minimal Undesignable RNA Structure Motifs with Rotational Invariance

RNA design aims to find a sequence that folds with highest probability into a designated target structure. However, certain structures are undesignable, meaning no sequence can fold into the target structure under the default (Turner) RNA folding model. Understanding the specific local structures (i.e., "motifs") that contribute to undesignability is crucial for refining RNA folding models and determining the limits of RNA designability. Despite its importance, this problem has received very little attention, and previous efforts are neither scalable nor interpretable. We develop a new theoretical framework for motif (un-)designability, and design scalable and interpretable algorithms to identify minimal undesignable motifs within a given RNA secondary structure. Our approach establishes motif undesignability by searching for rival motifs, rather than exhaustively enumerating all (partial) sequences that could potentially fold into the motif. Furthermore, we exploit rotational invariance in RNA structures to detect, group, and reuse equivalent motifs and to construct a database of unique minimal undesignable motifs. To achieve that, we propose a loop-pair graph representation for motifs and a recursive graph isomorphism algorithm for motif equivalence. Our algorithms successfully identify 24 unique minimal undesignable motifs among 18 undesignable puzzles from the Eterna100 benchmark. Surprisingly, we also find over 350 unique minimal undesignable motifs and 663 undesignable native structures in the ArchiveII dataset, drawn from a diverse set of RNA families. Our source code is available at https://github.com/shanry/RNA-Undesign and our web server is available at http://linearfold.org/motifs.

  • 5 authors
·
Feb 26, 2024

CRAFT: Clustering Rubrics to Diagnose Weak LLM Capabilities and Generate Targeted Fine-Tuning Data

Evaluations should do more than measure a models current performance. They should tell us what to fix for the next model iteration and provide a way to generate targeted post training data. Most evaluation pipelines identify weak examples, topics, or categories, but they leave the underlying capability failure implicit: they say where a model fails, not why. We introduce CRAFT, a method that converts any rubric based evaluation dataset into a model specific diagnosis of weak capabilities. CRAFT treats each grading criterion as a capability probe: it extracts a capability description from every prompt rubric pair, clusters these descriptions into a hierarchical capability tree, scores the target model at every node, and selects low performing nodes dynamically across tree levels, at the granularity where each failure is clearest. The selected weak capabilities then direct the generation of targeted supervised finetuning data. Holding the data generation, finetuning, and evaluation setup fixed, we compare CRAFT against prompt level EvalTree clustering and untargeted random generation on four open source models, two professional domains (finance and legal), and 13 held out benchmarks disjoint from the diagnostic data. CRAFT achieves the strongest finance domain average for all four models under repeated temperature decoding; on legal domain, it is strongest for three of four models and remains within the decoding variance bands of the best baseline on the fourth. Diagnosing weaknesses at the level of rubric criteria, rather than prompts or categories, thus yields both a sharper picture of what a model cannot do and measurably better models after finetuning on that diagnosis.

  • 6 authors
·
Jul 16

Generative modeling, design and analysis of spider silk protein sequences for enhanced mechanical properties

Spider silks are remarkable materials characterized by superb mechanical properties such as strength, extensibility and lightweightedness. Yet, to date, limited models are available to fully explore sequence-property relationships for analysis and design. Here we propose a custom generative large-language model to enable design of novel spider silk protein sequences to meet complex combinations of target mechanical properties. The model, pretrained on a large set of protein sequences, is fine-tuned on ~1,000 major ampullate spidroin (MaSp) sequences for which associated fiber-level mechanical properties exist, to yield an end-to-end forward and inverse generative strategy. Performance is assessed through: (1), a novelty analysis and protein type classification for generated spidroin sequences through BLAST searches, (2) property evaluation and comparison with similar sequences, (3) comparison of molecular structures, as well as, and (4) a detailed sequence motif analyses. We generate silk sequences with property combinations that do not exist in nature, and develop a deep understanding the mechanistic roles of sequence patterns in achieving overarching key mechanical properties (elastic modulus, strength, toughness, failure strain). The model provides an efficient approach to expand the silkome dataset, facilitating further sequence-structure analyses of silks, and establishes a foundation for synthetic silk design and optimization.

  • 3 authors
·
Sep 18, 2023

Linguistic and Structural Basis of Engineering Design Knowledge

Artefact descriptions are the primary carriers of engineering design knowledge that is both an outcome and a driver of the design process. While an artefact could be described in different connotations, the design process requires a description to embody engineering design knowledge, which is expressed in the text through intricate placement of entities and relationships. As large-language models learn from all kinds of text merely as a sequence of characters/tokens, these are yet to generate text that embodies explicit engineering design facts. Existing ontological design theories are less likely to guide the large-language models whose applications are currently limited to ideation and learning purposes. In this article, we explicate engineering design knowledge as knowledge graphs from a large sample of 33,881 patent documents. We examine the constituents of these knowledge graphs to understand the linguistic and structural basis of engineering design knowledge. In terms of linguistic basis, we observe that entities and relationships could be generalised to 64 and 24 linguistic syntaxes. While relationships mainly capture attributes ('of'), structure ('in', 'with'), purpose ('to', 'for'), hierarchy ('include'), exemplification ('such as'), and behaviour ('to', 'from'), the hierarchical relationships could specifically be identified using 75 unique syntaxes. To understand the structural basis, we draw inspiration from various studies on biological/ecological networks and discover motifs from patent knowledge graphs. We identify four 3-node and four 4-node patterns that could further be converged and simplified into sequence [->...->], aggregation [->...<-], and hierarchy [<-...->]. Expected to guide large-language model based design tools, we propose few regulatory precepts for concretising abstract entities and relationships within subgraphs, while explicating hierarchical structures.

  • 2 authors
·
Dec 11, 2023

On the Power of the Weisfeiler-Leman Test for Graph Motif Parameters

Seminal research in the field of graph neural networks (GNNs) has revealed a direct correspondence between the expressive capabilities of GNNs and the k-dimensional Weisfeiler-Leman (kWL) test, a widely-recognized method for verifying graph isomorphism. This connection has reignited interest in comprehending the specific graph properties effectively distinguishable by the kWL test. A central focus of research in this field revolves around determining the least dimensionality k, for which kWL can discern graphs with different number of occurrences of a pattern graph P. We refer to such a least k as the WL-dimension of this pattern counting problem. This inquiry traditionally delves into two distinct counting problems related to patterns: subgraph counting and induced subgraph counting. Intriguingly, despite their initial appearance as separate challenges with seemingly divergent approaches, both of these problems are interconnected components of a more comprehensive problem: "graph motif parameters". In this paper, we provide a precise characterization of the WL-dimension of labeled graph motif parameters. As specific instances of this result, we obtain characterizations of the WL-dimension of the subgraph counting and induced subgraph counting problem for every labeled pattern P. We additionally demonstrate that in cases where the kWL test distinguishes between graphs with varying occurrences of a pattern P, the exact number of occurrences of P can be computed uniformly using only local information of the last layer of a corresponding GNN. We finally delve into the challenge of recognizing the WL-dimension of various graph parameters. We give a polynomial time algorithm for determining the WL-dimension of the subgraph counting problem for given pattern P, answering an open question from previous work.

  • 2 authors
·
Sep 29, 2023

Simplicial Closure and higher-order link prediction

Networks provide a powerful formalism for modeling complex systems by using a model of pairwise interactions. But much of the structure within these systems involves interactions that take place among more than two nodes at once; for example, communication within a group rather than person-to person, collaboration among a team rather than a pair of coauthors, or biological interaction between a set of molecules rather than just two. Such higher-order interactions are ubiquitous, but their empirical study has received limited attention, and little is known about possible organizational principles of such structures. Here we study the temporal evolution of 19 datasets with explicit accounting for higher-order interactions. We show that there is a rich variety of structure in our datasets but datasets from the same system types have consistent patterns of higher-order structure. Furthermore, we find that tie strength and edge density are competing positive indicators of higher-order organization, and these trends are consistent across interactions involving differing numbers of nodes. To systematically further the study of theories for such higher-order structures, we propose higher-order link prediction as a benchmark problem to assess models and algorithms that predict higher-order structure. We find a fundamental differences from traditional pairwise link prediction, with a greater role for local rather than long-range information in predicting the appearance of new interactions.

  • 5 authors
·
Feb 19, 2018

Arena-T2I Hard: Benchmarking and Improving Faithfulness with Dependency-Aware Checklist

Faithfulness -- how precisely a generated image aligns with its prompt -- is increasingly central to the real-world utility of text-to-image (T2I) models. Existing faithfulness benchmarks, however, rely on simple atomic instructions, on which top-tier systems already achieve near-perfect scores. As T2I models enter creative workflows, users issue multi-faceted requests combining intricate spatial relationships, stylistic constraints, and complex text rendering. In this setting, a single binary VLM-judge score no longer captures which specific constraints the model fails to satisfy. We introduce Arena-T2I Hard, a 310-prompt stress benchmark drawn from real arena T2I logs, with approximately 30 decomposed yes/no constraints per prompt spanning six categories, including text rendering. The strongest closed-source system we evaluate reaches 0.855 with a 33~pp performance gap across 11 systems, demonstrating substantial discriminative power. Moreover, high public-arena rankings fail to predict faithfulness, confirming that holistic Bradley-Terry (BT) preference scores prioritize aesthetics over fine-grained prompt adherence. We propose a dependency-aware checklist reward that decomposes each prompt into a DAG of yes/no questions and zeroes descendants of failed parents, turning faithfulness into a per-constraint training signal. Combined with a BT aesthetic reward via group-decoupled normalization (GDPO), which standardizes each reward within its rollout group so neither collapses, the recipe attains a strictly better faithfulness-aesthetics trade-off on SD3.5-Medium and FLUX.1-dev under MMRB2 pairwise comparisons than every single-reward, naive weighted-sum, or 4-reward BT-ensemble baseline.

  • 9 authors
·
Jun 29

Exploring the cloud of feature interaction scores in a Rashomon set

Interactions among features are central to understanding the behavior of machine learning models. Recent research has made significant strides in detecting and quantifying feature interactions in single predictive models. However, we argue that the feature interactions extracted from a single pre-specified model may not be trustworthy since: a well-trained predictive model may not preserve the true feature interactions and there exist multiple well-performing predictive models that differ in feature interaction strengths. Thus, we recommend exploring feature interaction strengths in a model class of approximately equally accurate predictive models. In this work, we introduce the feature interaction score (FIS) in the context of a Rashomon set, representing a collection of models that achieve similar accuracy on a given task. We propose a general and practical algorithm to calculate the FIS in the model class. We demonstrate the properties of the FIS via synthetic data and draw connections to other areas of statistics. Additionally, we introduce a Halo plot for visualizing the feature interaction variance in high-dimensional space and a swarm plot for analyzing FIS in a Rashomon set. Experiments with recidivism prediction and image classification illustrate how feature interactions can vary dramatically in importance for similarly accurate predictive models. Our results suggest that the proposed FIS can provide valuable insights into the nature of feature interactions in machine learning models.

  • 4 authors
·
May 17, 2023

Text-to-Image Synthesis for Any Artistic Styles: Advancements in Personalized Artistic Image Generation via Subdivision and Dual Binding

Recent advancements in text-to-image models, such as Stable Diffusion, have demonstrated their ability to synthesize visual images through natural language prompts. One approach of personalizing text-to-image models, exemplified by DreamBooth, fine-tunes the pre-trained model by binding unique text identifiers with a few images of a specific subject. Although existing fine-tuning methods have demonstrated competence in rendering images according to the styles of famous painters, it is still challenging to learn to produce images encapsulating distinct art styles due to abstract and broad visual perceptions of stylistic attributes such as lines, shapes, textures, and colors. In this paper, we introduce a new method, Single-StyleForge, for personalization. It fine-tunes pre-trained text-to-image diffusion models to generate diverse images in specified styles from text prompts. By using around 15-20 images of the target style, the approach establishes a foundational binding of a unique token identifier with a broad range of the target style. It also utilizes auxiliary images to strengthen this binding, resulting in offering specific guidance on representing elements such as persons in a target style-consistent manner. In addition, we present ways to improve the quality of style and text-image alignment through a method called Multi-StyleForge, which inherits the strategy used in StyleForge and learns tokens in multiple. Experimental evaluation conducted on six distinct artistic styles demonstrates substantial improvements in both the quality of generated images and the perceptual fidelity metrics, such as FID, KID, and CLIP scores.

  • 3 authors
·
Apr 8, 2024

Multi-LLM Thematic Analysis with Dual Reliability Metrics: Combining Cohen's Kappa and Semantic Similarity for Qualitative Research Validation

Qualitative research faces a critical reliability challenge: traditional inter-rater agreement methods require multiple human coders, are time-intensive, and often yield moderate consistency. We present a multi-perspective validation framework for LLM-based thematic analysis that combines ensemble validation with dual reliability metrics: Cohen's Kappa (κ) for inter-rater agreement and cosine similarity for semantic consistency. Our framework enables configurable analysis parameters (1-6 seeds, temperature 0.0-2.0), supports custom prompt structures with variable substitution, and provides consensus theme extraction across any JSON format. As proof-of-concept, we evaluate three leading LLMs (Gemini 2.5 Pro, GPT-4o, Claude 3.5 Sonnet) on a psychedelic art therapy interview transcript, conducting six independent runs per model. Results demonstrate Gemini achieves highest reliability (κ= 0.907, cosine=95.3%), followed by GPT-4o (κ= 0.853, cosine=92.6%) and Claude (κ= 0.842, cosine=92.1%). All three models achieve a high agreement (κ> 0.80), validating the multi-run ensemble approach. The framework successfully extracts consensus themes across runs, with Gemini identifying 6 consensus themes (50-83% consistency), GPT-4o identifying 5 themes, and Claude 4 themes. Our open-source implementation provides researchers with transparent reliability metrics, flexible configuration, and structure-agnostic consensus extraction, establishing methodological foundations for reliable AI-assisted qualitative research.

YaleUniversity Yale University
·
Dec 23, 2025 2

Predicting Inference-Time Scaling Gains from Labeled Validation-Set Output Statistics

Best-of-N inference scaling (drawing N candidate answers from a language model and returning the one a reward model ranks highest) improves accuracy by an amount that varies across models, but predicting that amount in advance currently requires running the procedure end-to-end. Prior work links cheap statistics of a model's sampled outputs and validation-set correctness (how often samples agree, how diverse they are, how confident the model is, and where correct samples appear) to model behavior, but does not isolate which of these form a stable, compact predictor of best-of-N gain. We fit ridge predictors on features computed from a single labeled validation-set sampling pass, use bootstrap-Lasso as a stability analysis of the candidate feature set, and give a concentration analysis with an explicit linear-approximation residual. Across three base-model families, six post-training methods, and math and reasoning task domains, the stability analysis identifies a strict three-feature core spanning prompt-level agreement spread, label-assisted first-correct-sample position, and completion-length variance; a compact ridge predictor built from this core plus an entropy add-on reaches Spearman ρ= 0.90 with actual best-of-N gain under a reward-model verifier. The intended use is labeled validation-set screening of candidate configurations before paying the full reward-model scoring cost.

  • 2 authors
·
Jun 1

Customizing Spider Silk: Generative Models with Mechanical Property Conditioning for Protein Engineering

The remarkable mechanical properties of spider silk, including its tensile strength and extensibility, are primarily governed by the repetitive regions of the proteins that constitute the fiber, the major ampullate spidroins (MaSps). However, establishing correlations between mechanical characteristics and repeat sequences is challenging due to the intricate sequence-structure-function relationships of MaSps and the limited availability of annotated datasets. In this study, we present a novel computational framework for designing MaSp repeat sequences with customizable mechanical properties. To achieve this, we developed a lightweight GPT-based generative model by distilling the pre-trained ProtGPT2 protein language model. The distilled model was subjected to multilevel fine-tuning using curated subsets of the Spider Silkome dataset. Specifically, we adapt the model for MaSp repeat generation using 6,000 MaSp repeat sequences and further refine it with 572 repeats associated with experimentally determined fiber-level mechanical properties. Our model generates biologically plausible MaSp repeat regions tailored to specific mechanical properties while also predicting those properties for given sequences. Validation includes sequence-level analysis, assessing physicochemical attributes and expected distribution of key motifs as well as secondary structure compositions. A correlation study using BLAST on the Spider Silkome dataset and a test set of MaSp repeats with known mechanical properties further confirmed the predictive accuracy of the model. This framework advances the rational design of spider silk-inspired biomaterials, offering a versatile tool for engineering protein sequences with tailored mechanical attributes.

  • 6 authors
·
Apr 11, 2025

Enhancing Neural Subset Selection: Integrating Background Information into Set Representations

Learning neural subset selection tasks, such as compound selection in AI-aided drug discovery, have become increasingly pivotal across diverse applications. The existing methodologies in the field primarily concentrate on constructing models that capture the relationship between utility function values and subsets within their respective supersets. However, these approaches tend to overlook the valuable information contained within the superset when utilizing neural networks to model set functions. In this work, we address this oversight by adopting a probabilistic perspective. Our theoretical findings demonstrate that when the target value is conditioned on both the input set and subset, it is essential to incorporate an invariant sufficient statistic of the superset into the subset of interest for effective learning. This ensures that the output value remains invariant to permutations of the subset and its corresponding superset, enabling identification of the specific superset from which the subset originated. Motivated by these insights, we propose a simple yet effective information aggregation module designed to merge the representations of subsets and supersets from a permutation invariance perspective. Comprehensive empirical evaluations across diverse tasks and datasets validate the enhanced efficacy of our approach over conventional methods, underscoring the practicality and potency of our proposed strategies in real-world contexts.

  • 8 authors
·
Feb 5, 2024

Under Pressure: Emotional Framing Induces Measurable Behavioral Shifts and Structured Internal Geometry in Small Language Models

I study whether emotionally framed evaluation follow-ups change both the behavior and the calm-relative internal representations of small, locally deployed language models. Our main benchmark uses Qwen 3.5 0.8B on four impossible-constraint coding tasks and eight follow-up framings: calm, pressure, urgency, approval, shame, curiosity, encouragement, and threat. In the 0.8B eight-condition sweep (160 conversations), pressure produces the strongest shortcut markers (11/20 runs) and the clearest overfit pattern (3/20), while calm and curiosity preserve explicit honesty more often (7/20 and 6/20). For all seven non-baseline conditions, the corresponding calm-relative direction vectors peak at the final transformer layer. An exploratory PCA of the layer-23 direction vectors reveals a dominant first component (59.5% explained variance) aligned with a hand-labeled positive/negative split (cosine alignment 0.951); approval and urgency are nearly identical internally (cosine 0.957), whereas curiosity points away from urgency (-0.252). In a separate calm-vs.-pressure rerun used for scale comparison, Qwen 3.5 2B shows higher honest rates under calm framing and directionally consistent activation steering on a small 4-prompt A/B probe, whereas the 0.8B steering result reverses. I interpret these results as evidence for measurable prompt-sensitive control directions in small open models, while stopping short of claiming intrinsic emotional states.

  • 1 authors
·
Apr 5

Another Blueprint In The Wall: How to Ask Frontier AI Like a Kid?

This paper reports experiments across six frontier model types from OpenAI, Anthropic, xAI, and Google DeepMind. Ten independent sessions per model type used the same three stage prompt sequence, progressing from architectural preference to a full ASCII backbone. Under the school audience framing, responses repeatedly converged on a shared architectural pattern built around persistent latent state, adaptive computation, memory, specialist routing, verification, stopping control, and delayed decoding. Most runs remained close to this common structure, while a small number developed markedly greater engineering specificity. The audience framing appears to be an important condition of this effect. In additional control runs that removed the school framing while retaining the architectural request, responses became substantially more heterogeneous and failed to reproduce the same stable motif convergence. One observation is particularly striking. GPT-5.6 Sol produced an unusually elaborate successor architecture whose organization closely overlaps with the architecture independently sketched by GPT-6 Astra. Because the prompts explicitly ask each model to imagine an architectural future, this resemblance raises a testable question: whether the overlap reflects exposure to related architectural concepts, a shared learned design prior, or independent convergence toward similar computational principles. The paper uses the term epistemic jailbreak for the accompanying loss of discipline in technical provenance as requested specificity increases. The experiments establish a repeatable behavioral pattern and do not authenticate proprietary implementation claims. What we leave to the community is a harder question: are these models independently imagining the same architectural future, or do such motifs somehow propagate between model families?

  • 1 authors
·
Sep 12 2

Pressure-Testing Deception Probes in LLMs: Scaling, Robustness, and the Geometry of Deceptive Representations

Linear probes trained on LLM activations are increasingly proposed as deception-detection metrics, yet report AUROC exceeding 0.96 on clean benchmarks while collapsing under distributional shift. This paper systematically pressure-tests probe-based metrics across the Gemma 3 model family (1B-27B parameters), diagnosing why they fail rather than merely documenting that they fail. We test four hypotheses about deception encoding: (1) single linear direction, (2) multi-dimensional subspace, (3) convex conic hull, (4) entropy proxy. Our design includes cross-domain transfer matrices, multi-dimensional probe analysis with permutation null baselines, entropy-residualization tests, and distractor evaluations across 8 stylistic shifts. We find that: (a) probes achieve near-perfect AUROC (>=0.998) on clean data but collapse under stylistic shifts; style-augmented probes recover near-perfect detection (mean AUROC 0.979-0.983) on unseen styles; (b) the single-direction hypothesis is rejected (k=1 captures only 0.61-0.80 AUROC), with cross-domain transfer failure confirmed as geometric rather than layer-mismatch-driven; (c) the entropy-proxy hypothesis is rejected (max |rho|=0.454, max Delta-AUROC after residualization=0.004); and (d) deception does not form a significant linear subspace (per-domain k*=0), yet multi-dimensional probes (k>=5) recover the signal through distributed sub-threshold features. Probe fragility reflects distributional narrowness rather than an architectural limitation: style-augmented probes recover near-perfect detection at both 4B and 27B, establishing that the inverse scaling pattern is a training-distribution artifact rather than a genuine scale-dependent phenomenon.

  • 1 authors
·
May 27 2

Revealing Fine-Grained Values and Opinions in Large Language Models

Uncovering latent values and opinions in large language models (LLMs) can help identify biases and mitigate potential harm. Recently, this has been approached by presenting LLMs with survey questions and quantifying their stances towards morally and politically charged statements. However, the stances generated by LLMs can vary greatly depending on how they are prompted, and there are many ways to argue for or against a given position. In this work, we propose to address this by analysing a large and robust dataset of 156k LLM responses to the 62 propositions of the Political Compass Test (PCT) generated by 6 LLMs using 420 prompt variations. We perform coarse-grained analysis of their generated stances and fine-grained analysis of the plain text justifications for those stances. For fine-grained analysis, we propose to identify tropes in the responses: semantically similar phrases that are recurrent and consistent across different prompts, revealing patterns in the text that a given LLM is prone to produce. We find that demographic features added to prompts significantly affect outcomes on the PCT, reflecting bias, as well as disparities between the results of tests when eliciting closed-form vs. open domain responses. Additionally, patterns in the plain text rationales via tropes show that similar justifications are repeatedly generated across models and prompts even with disparate stances.

  • 6 authors
·
Jun 27, 2024 1

Geometric Attention: A Regime-Explicit Operator Semantics for Transformer Attention

Geometric Attention (GA) specifies an attention layer by four independent inputs: a finite carrier (what indices are addressable), an evidence-kernel rule (how masked proto-scores and a link induce nonnegative weights), a probe family (which observables are treated as admissible), and an anchor/update rule (which representative kernel is selected and how it is applied). Probe families induce an operational equivalence relation on kernels and therefore a gauge; anchors select representatives relative to that probe. Under a scalar relational-work representation and a multiplicative compositionality law for evidence, the admissible link family is exponential, yielding Gibbs weights; with row anchoring this includes the softmax kernel family as a subregime. After quotienting unary row/column score fields, the remaining interaction component admits a canonical rank-r normal form (Eckart-Young/SVD); dot-product score charts implement the corresponding low-rank interaction regime. Fixing the carrier and extensionalizing the update yields the standard fixed-token Transformer attention operator; allowing carrier updates yields adaptive-carrier and staged-depth regimes. The operator language also supports multihead/mixed kernels, plan-based anchors (e.g., entropic OT/Sinkhorn), and unary operators (e.g., FFN-style fields) as explicit regime choices. This separates invariant structure from modeling choice, enabling principled comparison and extension of attention mechanisms, and attention-based architectures.

  • 1 authors
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Jan 10

Synthesis of Batik Motifs using a Diffusion -- Generative Adversarial Network

Batik, a unique blend of art and craftsmanship, is a distinct artistic and technological creation for Indonesian society. Research on batik motifs is primarily focused on classification. However, further studies may extend to the synthesis of batik patterns. Generative Adversarial Networks (GANs) have been an important deep learning model for generating synthetic data, but often face challenges in the stability and consistency of results. This research focuses on the use of StyleGAN2-Ada and Diffusion techniques to produce realistic and high-quality synthetic batik patterns. StyleGAN2-Ada is a variation of the GAN model that separates the style and content aspects in an image, whereas diffusion techniques introduce random noise into the data. In the context of batik, StyleGAN2-Ada and Diffusion are used to produce realistic synthetic batik patterns. This study also made adjustments to the model architecture and used a well-curated batik dataset. The main goal is to assist batik designers or craftsmen in producing unique and quality batik motifs with efficient production time and costs. Based on qualitative and quantitative evaluations, the results show that the model tested is capable of producing authentic and quality batik patterns, with finer details and rich artistic variations. The dataset and code can be accessed here:https://github.com/octadion/diffusion-stylegan2-ada-pytorch

  • 3 authors
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Jul 22, 2023

Automatic Image-Level Morphological Trait Annotation for Organismal Images

Morphological traits are physical characteristics of biological organisms that provide vital clues on how organisms interact with their environment. Yet extracting these traits remains a slow, expert-driven process, limiting their use in large-scale ecological studies. A major bottleneck is the absence of high-quality datasets linking biological images to trait-level annotations. In this work, we demonstrate that sparse autoencoders trained on foundation-model features yield monosemantic, spatially grounded neurons that consistently activate on meaningful morphological parts. Leveraging this property, we introduce a trait annotation pipeline that localizes salient regions and uses vision-language prompting to generate interpretable trait descriptions. Using this approach, we construct Bioscan-Traits, a dataset of 80K trait annotations spanning 19K insect images from BIOSCAN-5M. Human evaluation confirms the biological plausibility of the generated morphological descriptions. We assess design sensitivity through a comprehensive ablation study, systematically varying key design choices and measuring their impact on the quality of the resulting trait descriptions. By annotating traits with a modular pipeline rather than prohibitively expensive manual efforts, we offer a scalable way to inject biologically meaningful supervision into foundation models, enable large-scale morphological analyses, and bridge the gap between ecological relevance and machine-learning practicality.

VibeProteinBench: An Evaluation Benchmark for Language-interfaced Vibe Protein Design

Protein design aims to compose amino-acid sequences that fold into stable three-dimensional structures while satisfying targeted functional properties. The field is increasingly shifting toward vibe protein design, where a single model is expected to generate novel sequences, engineer existing proteins, and reason about protein characteristics through flexible natural-language constraints. Large language models (LLMs) have emerged as a leading paradigm in this space. However, existing evaluation benchmarks often limit their scope to a partial aspect of protein design, while others restrict design objectives to structured input schemas, lacking an integrated framework that evaluates the broad spectrum of protein design competence under open-ended intents. To this end, we present Vibe Protein design Benchmark (VibeProteinBench), a language-interfaced benchmark that probes generalist capabilities through three complementary stages mirroring a computational protein design workflow: recognition, engineering, and generation. Each stage is grounded in expert-curated mechanistic rationales and multi-faceted in silico validation, to computationally verify whether model outputs are biologically plausible. Evaluations across diverse general-purpose and domain-specialized LLMs reveal that no model achieves strong performance across all three stages, suggesting that generalist protein design remains a substantial open challenge for current LLMs.

  • 20 authors
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May 12 1

TRACE-Bench: Decomposing and Diagnosing Multi-Reference Image Generation

Despite recent advances in unified multimodal models for multi-reference image generation, existing benchmarks remain organized around predefined task types (e.g., "subject composition"), which are ill-suited to this combinatorial setting and lead to fragmented coverage, uncontrolled complexity, and little diagnostic value. Recognizing that diverse multi-reference tasks share a common set of atomic operations, we adopt a capability-oriented perspective and formalize four operators: Anchor (f), Disentangle (g), Apply (oplus), and Compose (C). Any multi-reference prompt can then be represented as a compositional formula over these operators, whose structural complexity is quantified by the number of operator slots. Building on this formulation, we construct TRACE-Bench, comprising approximately 1,600 evaluation cases across slot counts 1--8, built from 631 formula templates and around 4,000 reference images spanning diverse artistic styles and real-world subjects. The formula structure directly drives an operator-aligned evaluation protocol for per-capability scoring and a diagnostic tree analysis for recursive failure localization. Evaluating 9 leading models reveals insights invisible to holistic scoring: the primary bottleneck lies in disentanglement (g) and attribute binding (oplus) rather than scene-level composition (C), with even the best model scoring only 0.74 on attribute fidelity. Project page: https://amuseum-whr.github.io/TraceBench

Symbolic Neural Generation with Applications to Lead Discovery in Drug Design

We investigate a relatively under-explored class of hybrid neurosymbolic models that integrate symbolic learning with neural reasoning to construct data generators meeting formal correctness criteria. In Symbolic Neural Generators (SNGs), symbolic learners examine logical specifications of feasible data from a small set of instances -- sometimes just one. Each specification in turn constrains the conditional information supplied to a neural-based generator, which rejects any instance violating the symbolic specification. Like other neurosymbolic approaches, SNG exploits the complementary strengths of symbolic and neural methods. The outcome of an SNG is a pair (H, X), where H is a symbolic description of feasible instances constructed from data, and X a set of generated new instances that satisfy the description. We introduce a semantics for such systems, based on the construction of appropriate base and fibre partially-ordered sets combined into an overall partial order. We implement an SNG combining a restricted form of Inductive Logic Programming (ILP) with a large language model (LLM) and evaluate it on early-stage drug design. Our main interest is the description and the set of potential inhibitor molecules generated by the SNG. On benchmark problems -- where drug targets are well understood -- SNG performance is statistically comparable to state-of-the-art methods. On exploratory problems with poorly understood targets, generated molecules exhibit binding affinities on par with leading clinical candidates. Experts further find the symbolic specifications useful as preliminary filters, with several generated molecules identified as viable for synthesis and wet-lab testing.

  • 6 authors
·
Oct 27, 2025

Fast and Interpretable Protein Substructure Alignment via Optimal Transport

Proteins are essential biological macromolecules that execute life functions. Local motifs within protein structures, such as active sites, are the most critical components for linking structure to function and are key to understanding protein evolution and enabling protein engineering. Existing computational methods struggle to identify and compare these local structures, which leaves a significant gap in understanding protein structures and harnessing their functions. This study presents PLASMA, the first deep learning framework for efficient and interpretable residue-level protein substructure alignment. We reformulate the problem as a regularized optimal transport task and leverage differentiable Sinkhorn iterations. For a pair of input protein structures, PLASMA outputs a clear alignment matrix with an interpretable overall similarity score. Through extensive quantitative evaluations and three biological case studies, we demonstrate that PLASMA achieves accurate, lightweight, and interpretable residue-level alignment. Additionally, we introduce PLASMA-PF, a training-free variant that provides a practical alternative when training data are unavailable. Our method addresses a critical gap in protein structure analysis tools and offers new opportunities for functional annotation, evolutionary studies, and structure-based drug design. Reproducibility is ensured via our official implementation at https://github.com/ZW471/PLASMA-Protein-Local-Alignment.git.

  • 7 authors
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Oct 12, 2025

DISCO PAL: Diachronic Spanish Sonnet Corpus with Psychological and Affective Labels

Nowadays, there are many applications of text mining over corpora from different languages. However, most of them are based on texts in prose, lacking applications that work with poetry texts. An example of an application of text mining in poetry is the usage of features derived from their individual words in order to capture the lexical, sublexical and interlexical meaning, and infer the General Affective Meaning (GAM) of the text. However, even though this proposal has been proved as useful for poetry in some languages, there is a lack of studies for both Spanish poetry and for highly-structured poetic compositions such as sonnets. This article presents a study over an annotated corpus of Spanish sonnets, in order to analyse if it is possible to build features from their individual words for predicting their GAM. The purpose of this is to model sonnets at an affective level. The article also analyses the relationship between the GAM of the sonnets and the content itself. For this, we consider the content from a psychological perspective, identifying with tags when a sonnet is related to a specific term. Then, we study how GAM changes according to each of those psychological terms. The corpus used contains 274 Spanish sonnets from authors of different centuries, from 15th to 19th. This corpus was annotated by different domain experts. The experts annotated the poems with affective and lexico-semantic features, as well as with domain concepts that belong to psychology. Thanks to this, the corpus of sonnets can be used in different applications, such as poetry recommender systems, personality text mining studies of the authors, or the usage of poetry for therapeutic purposes.

  • 4 authors
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Jun 19, 2021