Academic Intelligence · Curated Daily

探索全球前沿学术脉络

AcademicHub 汇聚顶级期刊与预印本平台的实时文献。定制您的专属科研雷达,利用大语言模型自动生成交叉领域文献分析简报。

01.
arXiv (quant-ph) 2026-06-12

Reduced basis algorithm for solving nonlinear differential equations on quantum computers

arXiv:2606.13457v1 Announce Type: cross Abstract: As quantum computing moves toward scientific computing applications, nonlinear differential equations remain a central challenge since quantum evolution is intrinsically linear. In this work, we introduce a reduced basis algorithm (RBA) for polynomial nonlinear ordinary differential equations (ODEs) and spatially discretized partial differential equations (PDEs). After time discretization, the method composes the resulting polynomial update map over $m$ timesteps, identifies the reduced monomial basis appearing in this composed map, and constructs a linear RBA operator whose action recovers the exact $m$-timestep nonlinear dynamics. Thus, at the level of the chosen discrete update rule, the method introduces no additional approximation error beyond the time discretization error. The qubit number requirement is governed by the size of the reduced monomial basis. For an $n$-dimensional polynomial ODE system of degree $p>1$, the lifted register requires at most $q_m^{\mathrm{ODE}} = O(nm\log p)$ qubits in the full basis scenario. For PDEs discretized on $N^D$ grid points, a locality-based construction requires at most $q_m^{\mathrm{PDE}} = O(D\log N + n m^{D+1}\log p)$ qubits. Hence, the dependence on the grid size remains logarithmic, while the nonlinear overhead is controlled by local reduced basis size. The main computational burden is moved from the quantum computer to a classical preprocessing step, where the reduced monomial basis and RBA operator are constructed for the chosen timestep window. Through numerical tests on the Lorenz system and the one-dimensional Burgers equation, we verify that the RBA reproduces the corresponding discrete time nonlinear dynamics exactly, while exposing the trade-off between timestep composition, reduced basis growth, and locality.

02.
arXiv (CS.AI) 2026-06-15

Aligning Quantum Operators with Large Language Models

arXiv:2606.13811v1 Announce Type: cross Abstract: Can Large Language Models (LLMs) understand and reason about quantum operators? Despite their remarkable capabilities in mathematics and symbolic reasoning, LLMs remain inherently blind to quantum representations such as unitary matrices. In this work, we take a step toward bridging this gap by introducing an approach that maps unitary operators into the latent space of an LLM, enabling unified modeling over quantum and linguistic inputs. We instantiate this idea on Clifford+T circuit synthesis over a Pauli rotation gate set, where our model achieves results competitive with state-of-the-art methods and scales consistently with training data, with no signs of saturation. Our approach further enables language-conditioned synthesis, allowing gate constraints unseen during training to be specified directly in natural language. This work suggests a path toward quantum–aware foundation models that can natively interpret and reason about quantum operations, which could have broader implications reaching across quantum compilation and algorithm discovery.

03.
arXiv (CS.AI) 2026-06-12

TrajGenAgent: A Hierarchical LLM Agent for Human Mobility Trajectory Generation

arXiv:2606.12657v1 Announce Type: new Abstract: Human mobility data is important for transportation, urban planning, and epidemic control, but large-scale trajectory collection is often costly and privacy-constrained, motivating realistic synthetic trajectory generation. Existing LLM-based generators typically rely on either prompt engineering, which preserves zero-shot reasoning but lacks fine-grained spatiotemporal grounding, or trajectory-level fine-tuning, which improves statistical precision but incurs substantial computational cost and may weaken general reasoning. We propose TrajGenAgent, a semantic-aware hierarchical LLM-agent framework for human mobility trajectory generation without model fine-tuning. TrajGenAgent uses a two-stage orchestrator-worker design: an LLM first synthesizes an individual- and weekday-conditioned activity chain from historical evidence via in-context learning, and a deterministic workflow then grounds each activity into a complete visit using personalized POI retrieval, distance-aware location selection, kinematics-aware travel-time propagation, and LLM-based duration estimation. To evaluate realism beyond aggregate spatiotemporal statistics, we introduce an anomaly-detection-based evaluation framework using two complementary detectors to assess behavioral and semantic plausibility. Experiments on benchmark and large-scale simulation datasets show that TrajGenAgent improves spatiotemporal fidelity, semantic coherence, and individual-specific behavioral realism over representative neural and LLM-based baselines, while avoiding parameter updates.

04.
arXiv (CS.CV) 2026-06-17

OpenTie: Open-vocabulary Sequential Rebar Tying System

Robotic practices on the construction site emerge as an attention-attracting manner owing to their capability of tackling complex challenges, especially in the rebar-involved scenarios. Most of existing products and research are mainly focused on the collection of large amounts of data with model training demands. To fulfill this gap, we propose OpenTie, a 3D training-free rebar tying framework utilizing a RGB-to-point-cloud generation and an open-vocabulary rebar detection on the real-world test. We implement the OpenTie via a robotic arm with a binocular camera and guarantee a high accuracy by applying the prompt-based object detection method on the image filtered by our proposed post-processing procedure for the image-to-point-cloud generation framework. Our pipeline requires no training efforts and outperforms the training-based object detection, i.e., YOLO-based method, with the verification on the real-world sequential rebar tying test. The system is flexible for horizontal and vertical rebar tying tasks and holds the potential application to the real construction site with possibility of commercialization.

05.
arXiv (CS.AI) 2026-06-19

LoRDO: Distributed Low-Rank Optimization with Infrequent Communication

arXiv:2602.04396v2 Announce Type: replace-cross Abstract: Distributed training of foundation models via $\texttt{DDP}$ is limited by interconnect bandwidth. While infrequent communication strategies reduce synchronization frequency, they remain bottlenecked by the memory and communication requirements of optimizer states. Low-rank optimizers can alleviate these constraints; however, in the local-update regime, workers lack access to the full-batch gradients required to compute low-rank projections, which degrades performance. We propose $\texttt{LoRDO}$, a principled framework unifying low-rank optimization with infrequent synchronization. We first demonstrate that, while global projections based on pseudo-gradients are theoretically superior, they permanently restrict the optimization trajectory to a low-rank subspace. To restore subspace exploration, we introduce a full-rank quasi-hyperbolic update. $\texttt{LoRDO}$ achieves near-parity with low-rank $\texttt{DDP}$ in language modeling and downstream tasks at model scales of $125$M–$720$M, while reducing communication by $\approx 10 \times$. Finally, we show that $\texttt{LoRDO}$ improves performance even more in very low-memory settings with small rank/batch size.

06.
arXiv (quant-ph) 2026-06-19

Propagating Collective Spin-valley Modes in Twisted WSe2

arXiv:2507.18770v2 Announce Type: replace-cross Abstract: The emergence of neutral collective modes is a hallmark of correlated quantum phases but is often challenging to probe experimentally. In two-dimensional flatband systems, charge responses have been intensively investigated yet neutral excitations remain largely unexplored. In particular, intervalley coherent state (IVC) features a neutral Goldstone mode due to spontaneously broken valley U(1) symmetry. While IVC state has been proposed as a unifying theme across graphene and semiconductor based systems, its defining feature, the neutral Goldstone mode, remains elusive in experiment. Here we investigate space and time resolved transport of neutral modes in twisted WSe2 moire superlattices through a novel ultrafast imaging technique. We uncover two new propagating collective modes with very different velocities, which emerge near the van Hove singularity (VHS) in both intermediate (3.5 to 4 degree) and large (around 5 degree) angle twisted WSe2. The fast-propagating mode has a large speed of about 3 km/s and is consistent with a Goldstone mode for an IVC state, while the slow-moving mode is likely a gapped amplitude mode. They can be understood as the spin-valley analogues of collective modes of a superfluid, whose propagation is imaged for the first time in a condensed matter system. Our study demonstrates a powerful new approach for probing charge-neutral modes in quantum materials and offers key insights into the interplay between charge and spin-valley physics in moire superlattices.

07.
arXiv (CS.CV) 2026-06-12

Radar-Guided Polynomial Fitting for Metric Depth Estimation

We propose POLAR, a novel radar-guided depth estimation method that introduces polynomial fitting to efficiently transform scaleless depth predictions from pretrained monocular depth estimation (MDE) models into metric depth maps. Unlike existing approaches that rely on complex architectures or expensive sensors, our method is grounded in a fundamental insight: although MDE models often infer reasonable local depth structure within each object or local region, they may misalign these regions relative to one another, making a linear scale and shift (affine) transformation insufficient given three or more of these regions. To address this limitation, we use polynomial coefficients predicted from cheap, ubiquitous radar data to adaptively adjust predictions non-uniformly across depth ranges. In this way, POLAR generalizes beyond affine transformations and is able to correct such misalignments by introducing inflection points. Importantly, our polynomial fitting framework preserves structural consistency through a novel training objective that enforces local monotonicity via first-derivative regularization. POLAR achieves state-of-the-art performance across three datasets, outperforming existing methods by an average of 24.9% in MAE and 33.2% in RMSE, while also achieving state-of-the-art efficiency in terms of latency and computational cost.

08.
arXiv (CS.AI) 2026-06-11

Making Models Unmergeable via Scaling-Sensitive Loss Landscape

arXiv:2601.21898v2 Announce Type: replace Abstract: The rise of model hubs has made it easier to access reusable model components, making model merging a practical tool for combining capabilities. Yet, this modularity also creates a governance gap: downstream users can recompose released weights into unauthorized mixtures that bypass safety alignment or licensing terms. Because existing defenses are largely post-hoc and architecture-specific, they provide inconsistent protection across diverse architectures and release formats in practice. To close this gap, we propose Trap$^2$, an architecture-agnostic protection framework that encodes protection into updates during fine-tuning, regardless of whether they are released as adapters or full models. Instead of relying on architecture-dependent approaches, Trap$^2$ uses weight re-scaling as a simple proxy for the merging process. It keeps released weights effective in standalone use, but degrades them under re-scaling that often arises in merging, undermining unauthorized recomposition.

09.
arXiv (CS.CV) 2026-06-16

City landscape in sight: A crowdsourced framework for unlocking urban-scale window view perceptions from real estate imagery

City landscapes viewed through home windows influence quality of life, yet perceptions of actual window views at the urban scale remain understudied. This study presents an approach for large-scale mapping of perceptions using 12,334 window view images (WVIs) collected from actual residential properties listed on real estate platforms in Wuhan, China, representing a rarely explored form of urban view imagery that offers advantages over the rendered or simulated window views commonly examined in previous studies. Through a non-immersive virtual reality platform, we collected 27,477 pairwise comparisons across six perceptual dimensions (e.g.\ Vivid) from 304 participants based on 499 WVIs. A hybrid neural network model was trained to predict human perceptions of all crowdsourced WVIs and map their spatial distribution. Results reveal significant spatial autocorrelation with distinct hot and cold spots across the whole city. Floor level strongly influences human perceptions: while higher floors offer more preferred and extensive window views, lower-floor windows provide residents with quiet and vivid views. An inference model further shows that window view composition matters considerably: high ratios of sky, trees, and low-rise buildings enhance people's preferences and perceptions of vividness, whereas high ratios of high-rise buildings increase perceptions of monotony and oppression. Importantly, these effects are non-linear: the excessive presence of certain elements can alter their impact on human perception. This work advances urban-scale understanding of residents' visual experiences and provides evidence-based guidance for human-centric urban planning and real estate to optimise visual landscapes from windows.

10.
arXiv (CS.CL) 2026-06-18

PEC-Home: Interpretation of Progressively Elliptical Commands in Smart Homes

Recent advancements in Large Language Models (LLMs) have empowered home assistants with natural language interaction capabilities. However, current assistants overlook the progressive omission that occurs in human dialogue as shared context accumulates, leading to more elliptical expressions for efficient communication. Thus, current assistants still struggle to interpret such elliptical expressions accurately, which limits their effectiveness in real-world applications. In practical smart home scenarios, assistants face two major challenges caused by elliptical commands: (1) referential ambiguity caused by different environmental expectations among multiple users; and (2) intention ambiguity resulting from user preferences that evolve over time or change with the environment. To address these challenges, we introduce PEC-Home, the first simulated home dataset specifically designed for interpreting progressively elliptical commands in smart homes. Extensive experiments on various LLMs, including GPT-4o, show that existing home assistants struggle to execute user-intended operations based solely on elliptical commands. Even when equipped with tools for storing and retrieving user dialogue history, execution accuracy remains below that achieved with complete commands.}.

11.
arXiv (CS.CL) 2026-06-11

On The Effectiveness-Fluency Trade-Off In LLM Conditioning: A Systematic Study

Controlling the output of Large Language Models (LLMs) is a central challenge for their reliable deployment, yet a clear understanding of the involved trade-offs remains elusive. Current approaches to conditioning are often evaluated with a narrow focus on their effectiveness at injecting or removing a target concept, neglecting generation quality. We systematically investigate a range of conditioning methods in both injection and removal scenarios. We find that efficient steering methods frequently achieve conditioning at a steep cost to fluency. Furthermore, we identify a critical yet previously overlooked interaction with the training paradigm: activation steering methods are far less effective on instruction-tuned models than on their base counterparts. Simple prompting and full-fledged supervised fine-tuning, on the other hand, are viable options for concept injection, but are not as good at concept removal. Finally, cheaply computed textual metrics highly correlate to costly LLM-as-judge scores, and provide insights on the behavior of conditioning methods.

12.
arXiv (CS.CV) 2026-06-11

Non-frontal face recognition using GANs and memristor-based classifiers

Face recognition systems have advanced significantly through deep learning techniques, delivering high performance and robustness in complex scenarios. However, these approaches incur substantial computational overhead, limiting their in situ applicability in resource-constrained platforms such as drones, where they can address challenges including non-frontal facial imagery. Memristor-based neuromorphic systems have emerged as a compelling approach for edge AI applications, combining biologically inspired processing with efficient and scalable computation. In this work, we propose a facial recognition framework that addresses non-frontal pose variations by integrating lightweight generative adversarial network (GAN)-based pose frontalisation with memristor-based neuromorphic recognition. The experimental results on two datasets demonstrate the effectiveness of combining adversarial learning with memristive technology, achieving up to 96% identification accuracy. The proposed approach alleviates the computational bottlenecks of conventional AI and offers a scalable, efficient solution for face recognition in dynamic real-world environments.

13.
bioRxiv (Bioinfo) 2026-06-21

Expanding the GUSome: Structure-guided identification and characterization of gut microbial β-glucuronidases

The gut microbiome-encoded {beta}-glucuronidase (GUS) enzymes have a significant effect on human physiology through their deglucuronidation activity on endogenous and exogenous glucuronides. GUS activity also significantly influences the pharmacokinetics, efficacy and toxicity of various drugs including chemotherapeutic drugs. Given their crucial role in drug metabolism, GUS enzymes have emerged as promising targets for therapeutic intervention. Here, we have identified and characterized 79 unique GUS enzymes through a structure-guided approach. Structural modelling of these GUS enzymes revealed a conserved core and active-site residues with significant variations in the number and nature of the C-terminal domains. A new classification system based on the number and type of additional C-terminal domains is presented for the GUS proteins. Further, GUS enzymes have been categorized into different loop categories linked to their substrate preferences. The relationship between domain architecture and loop-type is explored by sequence similarity network analysis. We could successfully express, purify and validate GUS processing capability of a panel of identified GUS proteins. The nature of oligomer organization has been deciphered by SEC and DLS studies. Further, we have identified additional GUS enzymes capable of processing SN-38G, glucuronidated form of anticancer drug, irinotecan. These newly identified GUS enzymes will offer valuable insights into gut microbial GUS diversity and their role in understanding the population-specific drug-induced adverse effects on human health.

14.
arXiv (CS.LG) 2026-06-16

A spectral audit framework reveals task-dependent aperiodic reliance across EEG and ECG deep learning

arXiv:2606.08583v2 Announce Type: replace Abstract: Deep learning on physiological time series is interpreted through domain-specific features – oscillatory rhythms in EEG, morphological complexes in ECG – yet these signals sit atop a broadband aperiodic 1/f-like envelope that covaries with arousal, age, and pathology. We introduce a spectral audit framework combining aperiodic/periodic decomposition, phase-preserving Fourier interventions, sham controls, and simulation validation. Aperiodic reliance was task-dependent and architecture-general: across six neural architectures, flattening drops exceeded 0.42 balanced-accuracy points for sleep-wake classification, reached 0.07-0.13 for clinical abnormality detection, and remained minimal for motor imagery. Six of seven EEG foundation models showed FDR-significant aperiodic reliance on clinical EEG; age/sex and recording-era controls reduced but did not eliminate the effect. Applying the audit to PTB-XL ECG revealed neural drops of 0.32–0.36 persisting after demographic matching, confirming this confound class extends beyond EEG. Aperiodic controls should become standard for interpretable physiological time-series deep learning.

15.
arXiv (CS.AI) 2026-06-16

Thinking with Visual Grounding

arXiv:2606.16122v1 Announce Type: new Abstract: Visual thinking should not only sound right; it should show its evidence. While recent vision-language models (VLMs) can produce natural-language reasoning traces, these traces often leave the supporting image regions implicit, making them hard to verify and difficult to supervise. We introduce visually grounded thinking, a reasoning process in which models interleave natural-language thoughts with explicit point or box groundings of the visual evidence used at each step. This lets the model express intermediate reasoning in language while grounding key objects in the image regions they refer to. To train this behavior, we construct a scalable synthesis pipeline that distills correct visual reasoning traces, extracts the visual objects required by the traces, grounds them with a SAM3-based agent, and derives aligned point and box supervision from the resulting masks. We further propose grounding-aware reinforcement learning, which combines answer correctness rewards with dense grounding rewards that score whether generated object references match the correct image evidence. Across two counting benchmarks and four spatial reasoning benchmarks, adding visually grounded thinking to Gemma3-4B-IT consistently improves performance over the original model and the non-grounded thinking baseline. On spatial reasoning, the visually grounded thinking 4B models match, and in some cases surpass, Gemma3-27B-IT from the same model family. Our analysis shows that point grounding is well suited to counting, while box grounding benefits most from explicit grounding rewards on spatial tasks. Overall, our results show that VLMs think better when their intermediate thoughts are tied to the image regions that make them true.

16.
arXiv (CS.AI) 2026-06-17

PreAct: Computer-Using Agents that Get Faster on Repeated Tasks

作者:

arXiv:2606.17929v1 Announce Type: new Abstract: Computer-using agents drive real software through the screen – clicking and typing – but they solve every task from scratch: asked to repeat a task, an agent re-reads the screen, re-reasons every tap, and pays the full cost again. We present PreAct, which lets such an agent get faster on tasks it has done before. The first time it succeeds, PreAct compiles the run into a small state-machine program-states that check the screen, transitions that act-and on later runs replays it directly instead of invoking the agent 8.5-13x faster, with no per-step language-model calls. Replay is not blind: at each step PreAct checks that the screen matches what the program expects before acting, and hands control back to the agent the moment something is off. PreAct applies the same discipline when deciding what to keep: a freshly compiled program enters the store only if, re-run from a clean state, an independent evaluator confirms it solved the task-catching programs that replay to their last step yet leave the task undone. Across a mobile, a desktop, and a web benchmark, this store-time check separates repeated runs that improve from ones that degrade as faulty programs accumulate, worth 1.75-2.6 tasks per benchmark, the same direction on all three; a fallback that explores afresh when no program fits brings PreAct level with a strong record-and-replay baseline. We also report what did not matter: prompt wording, runtime guardrails, and whether a language model or a plain embedding retriever selects which program to reuse.

17.
arXiv (quant-ph) 2026-06-19

Maximum entropy principle for quantum processes

arXiv:2506.24079v3 Announce Type: replace Abstract: The maximum entropy principle, as applied to quantum systems, is a fundamental prescript positing that for a quantum system for which we only have partial knowledge, the maximum entropy state consistent with the partial knowledge is a valuable choice as the system's state. An intriguing result is that in case the only prior knowledge is of a fixed energy, the maximum entropy state turns out to be the thermal state, a ubiquitous state in several arenas, especially in statistical mechanics. We extend the consequences of this principle from static quantum states to dynamic quantum processes. We establish that a quantum channel attains maximal output entropy under a fixed energy constraint if and only if it is an absolutely thermalizing channel, where the fixed output is the thermal state corresponding to that energy. Our results have potential implications for understanding the informational and thermodynamic utility of quantum channels under physical constraints. As an application, we examine the consequences for private randomness distillation from fixed energy constrained quantum processes.

19.
arXiv (math.PR) 2026-06-16

The Ornstein$-$Uhlenbeck process on $\mathscr P_2$ with a volatility operator

arXiv:2606.14917v1 Announce Type: new Abstract: We analyze a diffusion ${(\mu_t)}_{t\geq 0}$ on the $2$-Wasserstein space $\mathscr P_2$ over $\mathbb R^d$ for which \begin{equation*} |\mu_t|_2^2-|\mu_0|_2^2-2ct+2\int_0 ^t|\mu_s|_2^2\,d s,\qquad t\geq 0, \end{equation*} is a martingale, where the constant $c\in(0,\infty)$ equals the trace of a volatility operator on a Hilbert space and $|\mu_t|_2:=(\int_{\mathbb R^d}x^T x\mu_t(d x ))^{1/2}$. The invariant measure of ${(\mu_t)}_{t\geq 0}$ is a Gaussian on $\mathscr P_2$, as introduced by P. Ren and F.-Y. Wang. Moreover, the Dirichlet form and its generator are given explicitly on a dense subspace of $L^2$.

20.
arXiv (CS.LG) 2026-06-11

APEX: A Network-Native Time-Series Foundation Model for Forecasting and Anomaly Detection for Wireless Edge Operations

arXiv:2606.11553v1 Announce Type: new Abstract: Generic time-series foundation models transfer poorly to wireless network telemetry whose signals are bursty, zero-inflated, and coupled across protocol layers. We present APEX, a network-native, decoder-only transformer for forecasting enterprise AP telemetry, and evaluate it on DHCP degradation as a representative network task. APEX is pre-trained on 10-channel multivariate telemetry from ~4,500 production wireless networks (~100K AP time series, 34 metrics per AP), and is available as APEX-Large (269M, cloud) and APEX-Edge (10.5M, edge). On a 192-step (4-day) DHCP degradation benchmark, APEX-Large reduces MAE by 18% over the strongest foundation-model baseline (Toto) and 38% over SARIMA, with anomaly-detection F1 = 0.93, while APEX-Edge enables sub-second, privacy-preserving inference on AP-class edge hardware. These results suggest network-native pre-training is a practical foundation for proactive wireless operations.

21.
arXiv (CS.CV) 2026-06-16

GroupToM-Bench: Benchmarking Group Theory of Mind and Nonlinear Social Emergence in MLLMs

True general intelligence requires not only a model of the physical world but also a social world model: the capacity to infer how individual mental states interact and crystallize into group-level outcomes. Despite notable progress in individual-level Theory of Mind (ToM) reasoning, existing multimodal large language models fail at this broader task. Collective behavior emerges non-linearly from social tensions, conformity dynamics, and structural constraints, meaning it cannot be recovered by merely summing individual intentions. We present GroupToM-Bench, the first multimodal benchmark for group-level ToM, built around a causal chain spanning micro-level BDI states (belief, desire, intention), meso-level group tension and structural constraints, and macro-level outcome prediction and mechanistic attribution. To probe this full arc, we develop a seven-level cognitive audit framework. Experiments reveal a gap between current models and human baselines, highlighting a failure to process social structures and non-linear collective dynamics.

22.
Nature (Science) 2026-06-10

Building user-driven climate adaptation products

Climate adaptation products have traditionally been developed using a supply-driven model reliant on available climate information, leading to usability gaps1–4. To better meet user needs, the climate services field has recognized a need to shift towards a demand-driven model emphasizing co-production, that is, user-driven, scientifically informed products created through shared knowledge practices1–5. However, co-production can be challenging, especially for researchers unfamiliar with the approach or for digital and software-based products with complex user needs2,5–8. User-centred design, from the human–computer interaction field, offers a process that could complement co-production approaches to product development, yet its potential remains underexplored2. Here we show how user-centred design can be integrated into, and strengthen, co-production approaches for building user-driven climate adaptation products. Through a systematic review of the co-production and user-centred design literature, we identify key processes, mechanisms and best practices for both approaches. Our findings offer practical guidance for researchers and propose an integrated approach for developing climate adaptation products that are useful, usable and used. A systematic review and analysis shows how user-centred design can be integrated into, and strengthen, co-production approaches for building user-driven climate adaptation products.

23.
bioRxiv (Bioinfo) 2026-06-19

Tox21mer, A transformer foundation model for Tox21 high-throughput concentration-response curves data

The U.S. Tox21 collaboration has generated a large reference library of high-throughput concentration-response assays. Here we present Tox21mer, a 43.5-million-parameter transformer that encodes each Tox21 concentration-response curve together with assay metadata into a 768-dimensional representation. Tox21mer was pretrained on ~2.5 million curves from 102 assay protocols and 6,727 compounds using masked-response reconstruction as the primary objective, with low-weight auxiliary supervision on assay outcome and AC50. To evaluate the learned representation, we trained lightweight probes on frozen embeddings from concentration-response curves of held-out compounds. The representation supported a macro-F1 of 0.985 for three-class outcome prediction (agonist, antagonist, inactive), a binary F1 of 0.994 for active/inactive prediction, and an R2 of 0.87 for log10(AC50). The learned embeddings formed coherent groupings by curve-class category. A masked-only pretraining variant retained near-baseline probe performance, indicating that the representation is learned largely from the self-supervised objective rather than from auxiliary labels. Ablation analyses further showed that predictive performance depends mainly on curve-level response-value distributions conditioned on assay context, with limited reliance on detailed within-curve ordering. Tox21mer thus provides a reusable foundation representation for Tox21 concentration-response data that can support extrapolation to untested compounds through integration with chemical features or distillation into chemistry-only student models for large-scale external screening.

24.
arXiv (CS.LG) 2026-06-11

Visualizing LLM Latent Space Geometry Through Dimensionality Reduction

arXiv:2511.21594v3 Announce Type: replace Abstract: Large language models (LLMs) achieve state-of-the-art results across many natural language tasks, but their internal mechanisms remain difficult to interpret. In this work, we extract, process, and visualize latent state geometries in Transformer-based language models through dimensionality reduction. We capture layerwise activations at multiple points within Transformer blocks and enable systematic analysis through Principal Component Analysis (PCA) and Uniform Manifold Approximation and Projection (UMAP). We demonstrate experiments on GPT-2 and LLaMa models, where we uncover interesting geometric patterns in latent space. Notably, we identify a clear separation between attention and MLP component outputs across intermediate layers, a pattern not documented in prior work to our knowledge. We also characterize the high norm of latent states at the initial sequence position and visualize the layerwise evolution of latent states. Additionally, we demonstrate the high-dimensional helical structure of GPT-2's positional embeddings and the sequence-wise geometric patterns in LLaMa. We make our code available at https://github.com/Vainateya/Feature_Geometry_Visualization. A better formatted blog-post with identical content is available at https://iclr-blogposts.github.io/2026/blog/2026/vis-llm-latent-geometry/.

25.
arXiv (CS.CL) 2026-06-12

LLM-based Embeddings: Attention Values Encode Sentence Semantics Better Than Hidden States

Sentence representations are foundational to many Natural Language Processing (NLP) applications. While recent methods leverage Large Language Models (LLMs) to derive sentence representations, most rely on final-layer hidden states, which are optimized for next-token prediction and thus often fail to capture global, sentence-level semantics. This paper introduces a novel perspective, demonstrating that attention value vectors capture sentence semantics more effectively than hidden states. We propose Value Aggregation (VA), a simple method that pools token values across multiple layers and token indices. In a training-free setting, VA outperforms other LLM-based embeddings, even matches or surpasses the ensemble-based MetaEOL. Furthermore, we demonstrate that when paired with suitable prompts, the layer attention outputs can be interpreted as aligned weighted value vectors. Specifically, the attention scores of the last token function as the weights, while the output projection matrix ($W_O$) aligns these weighted value vectors with the common space of the LLM residual stream. This refined method, termed Aligned Weighted VA (AlignedWVA), achieves state-of-the-art performance among training-free LLM-based embeddings, outperforming the high-cost MetaEOL by a substantial margin. Finally, we highlight the potential of obtaining strong LLM embedding models through fine-tuning Value Aggregation.