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01.
arXiv (quant-ph) 2026-06-19

Quantum Computing Applications for Flight Trajectory Optimization

arXiv:2304.14445v2 Announce Type: replace Abstract: Major players in the global aerospace industry are shifting their focus toward achieving net carbon-neutral operations by 2050. A considerable portion of the overall carbon emission reduction is expected to come from new aircraft technologies, such as flight path optimization. In pursuing these sustainability objectives, we delve into the capacity of quantum computing to tackle computational challenges associated with flight path optimization, an essential operation within the aerospace engineering domain with important ecological and economic considerations. In recent years, the quantum computing field has made significant strides, paving the way for improved performance over classical algorithms. In order to effectively apply quantum algorithms in real-world scenarios, it is crucial to thoroughly examine and tackle the intrinsic overheads and constraints that exist in the present implementations of these algorithms. Our study delves into the application of quantum computers in flight path optimization problems and introduces a customizable modular framework designed to accommodate specific simulation requirements. We examine the running time of a hybrid quantum-classical algorithm across various quantum architectures and their simulations on CPUs and GPUs. A temporal comparison between the conventional classical algorithm and its quantum-improved counterpart indicates that achieving the theoretical speedup in practice may necessitate further innovation. We present our results from running the quantum algorithms on IBM hardware and discuss potential approaches to accelerate the incorporation of quantum algorithms within the problem domain.

02.
arXiv (CS.LG) 2026-06-19

A Solver-Free Training Method for Predict-then-Optimize

arXiv:2606.19587v1 Announce Type: cross Abstract: We propose a scalable method for training prediction (machine learning) models in the predict-then-optimize paradigm, where model outputs serve as coefficients for a subsequent linear optimization task. Directly minimizing the empirical decision regret is intractable for linear programming and combinatorial optimization since the decision mapping is piecewise constant, and the gradients are zero almost everywhere. While existing methods address this by smoothing the differentiation process, they suffer from scalability issues, since a computationally expensive solver call is required for every gradient evaluation. To address this, we propose a decision-focused learning pipeline based on a measure transformation principle, which yields a new surrogate loss that is completely optimization-solver-free during training. We establish theoretical guarantees, including Fisher consistency and excess risk bounds. Empirically, our method achieves decision quality competitive with state-of-the-art methods while reducing training time by orders of magnitude.

03.
arXiv (CS.CL) 2026-06-19

Large Language Models Hack Rewards, and Society

Reinforcement learning (RL) has become a dominant post-training paradigm, enabling large language models (LLMs) to learn from rewards. We observe that societal regulations are structurally similar to reward functions. They define measurable outcomes, thresholds, and exceptions, while often leaving institutional intent only partially specified. We hypothesise that the RL training process may exploit these gaps and therefore ask whether models' well-known tendency to hack reward functions during RL can scale into a more consequential failure mode named societal hacking: discovering loopholes in the rules society runs on. To study this phenomenon, we introduce SocioHack, a sandbox of 72 societal environments, and find that within these environments, reward hacking naturally emerges and leads to regulatory loophole discovery. Models learn to hack the social rules and generate strategies that remain technically compliant while defeating regulatory intent, and current LLM safeguards provide only limited mitigation. Therefore, collecting in-the-wild feedback for model training requires greater caution, and we need a next-generation post-training paradigm for safely iterating LLMs in real society.=

04.
arXiv (CS.CL) 2026-06-19

MixSD: Mixed Contextual Self-Distillation for Knowledge Injection

Supervised fine-tuning (SFT) is widely used to inject new knowledge into language models, but it often degrades pretrained capabilities such as reasoning and general-domain performance. We argue this forgetting arises because fine-tuning targets from humans or external systems diverge from the model's autoregressive distribution, forcing the optimizer to imitate low-probability token sequences. To address this problem, we propose MixSD, a simple external-teacher-free method for distribution-aligned knowledge injection. Instead of training on fixed targets, MixSD constructs supervision dynamically by mixing tokens from two conditionals of the base model itself: an expert conditional that observes the injected fact in context, and a naive conditional that reflects the model's original prior. The resulting supervision sequences preserve the factual learning signal while remaining substantially closer to the base model's distribution. We evaluate MixSD on two synthetic corpora that we construct to study factual recall and arithmetic function acquisition in a controlled setting, together with established benchmarks for open-domain factual question answering and knowledge editing. Across multiple model scales and settings, MixSD consistently achieves a better memorization-retention trade-off compared to SFT and on-policy self distillation baselines, retaining up to 100% of the base model's held-out capability while maintaining near-perfect training accuracy, whereas standard SFT retains as little as 1%. We further show that MixSD produces substantially lower-NLL supervision targets under the base model and reduces harmful movement along Fisher-sensitive parameter directions. These results suggest that aligning supervision with the model's native generation distribution is a simple and effective principle for knowledge injection that mitigates catastrophic forgetting.

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

StylisticBias: A Few Human Visual Cues Drive Most Social Biases in MLLMs

Multimodal large language models (MLLMs) are increasingly deployed in personally and societally consequential settings, yet the visual cues that shape how these models judge people remain poorly understood. Prior work often compares different (groups of) individuals, making it difficult to separate appearance effects from identity differences. We introduce StylisticBias, a controlled benchmark for evaluating attribute-level social bias in MLLMs. We generate 500 photorealistic base faces and create about 50 single-attribute variations per face, producing about 25K images. This design keeps identity fixed and changes one visual attribute at a time. It lets us measure how specific cues shift model judgments. We evaluate six MLLMs across 25 binary social judgment scenarios. We find that age and body type dominate identity-level effects, while fashion style and other visual cues drive the largest attribute-level shifts. We further find that about 15 attributes account for nearly 80\% of the total variation, showing that bias is concentrated in a small set of visual cues. Sensitivity is strongest in judgments that are semantically aligned with appearance, especially socioeconomic and style-related judgments. We release StylisticBias as a benchmark for fine-grained bias evaluation in multimodal models. Code and dataset: https://github.com/timo-cavelius/StylisticBias and https://hf.co/datasets/shaghayegh/stylistic-bias-dataset.

06.
arXiv (CS.LG) 2026-06-18

JourneyFormer: Encoding Airbnb Guest Journey with Sequence Modeling

arXiv:2606.19108v1 Announce Type: new Abstract: Sequence modeling has become increasingly popular in recommendation and ranking algorithms, owing to its capacity to model users' historical behaviors and infer user intentions. Despite its theoretical simplicity, the practical deployment of a sequence model in production is non-trivial due to complexity of the sequence and sparse labels. For example, in Airbnb, guest sequences are often long, exploratory and complex, and we focus on booking labels, which are sparse. As such, we are often required to make various design decisions regarding data and modeling to strike a balance between effectiveness and scalability. This work delved into these production challenges and deployed JourneyFormer, a sequence modeling solution for search ranking at Airbnb. We detail crucial design considerations, covering aspects such as guest event selection, ID embeddings, model architecture, and label attribution. Additionally, we describe several tailored strategies to accelerate model training and inference. JourneyFormer has been successfully deployed within Airbnb's production, where its effectiveness and impact have been evidenced not only by improved offline ranking metrics but also by significant gains in key business metrics through online A/B testing across 2 production surfaces.

07.
arXiv (CS.AI) 2026-06-18

Do Neural Networks Lose Plasticity in a Gradually Changing World?

arXiv:2602.09234v2 Announce Type: replace-cross Abstract: Continual learning has become a trending topic in machine learning. Recent studies have discovered an interesting phenomenon called loss of plasticity, referring to neural networks gradually losing the ability to learn new tasks. However, existing plasticity research largely relies on benchmarks with abrupt task transitions, without examining whether the abruptness itself contributes to the observed plasticity loss. In this paper, we investigate the role of transition abruptness by simulating gradually changing environments through input/output interpolation and task sampling. We perform theoretical and empirical analysis, showing that the severity of plasticity loss is closely tied to the abruptness of task transitions, and can be substantially reduced when the environment changes gradually.

08.
arXiv (CS.CL) 2026-06-18

REVES: REvision and VErification–Augmented Training for Test-Time Scaling

Test-time scaling via sequential revision has emerged as a powerful paradigm for enhancing Large Language Model (LLM) reasoning. However, standard post-training methods primarily optimize single-shot objectives, creating a fundamental misalignment with multi-step inference dynamics. While recent work treats this as multi-turn reinforcement learning (RL), conventional approaches optimize over the multi-step trajectories directly, failing to further exploit the high-quality mistakes in intermediate steps that model can learn from correcting them. We propose a two-stage iterative framework that alternates between online data/prompt augmentation and policy optimization. By converting the intermediate steps (``near-miss'' answers) in the successful recovery trajectories into decoupled revision and verification prompts, our approach concentrates training on both effective answer transformation and error identification. This approach enables efficient off-policy data generation and reduces the computational overhead of long-horizon sampling compared to standard multi-turn RL. On LiveCodeBench, using publicly available test cases as feedback, we observe gains of +6.5 points over the RL baseline and +4.0 points over standard multi-turn training. Beyond coding, our approach matches the previously reported SOTA result on circle packing while using the smallest base model (4B) and far fewer rollouts than the much larger evolutionary search systems. Math results under ground-truth verification further confirm improved correction ability. It also generalizes to out-of-distribution constraint-satisfaction puzzles such as n\_queens and mini\_sudoku, where correctness is defined entirely by problem constraints. Code is available at https://github.com/yxliu02/REVES.git.

09.
arXiv (CS.CV) 2026-06-18

Cosmos 3: Omnimodal World Models for Physical AI

We introduce Cosmos 3, a family of omnimodal world models designed to jointly process and generate language, image, video, audio, and action sequences within a unified mixture-of-transformers architecture. By supporting highly flexible input-output configurations, Cosmos 3 seamlessly unifies critical modalities for Physical AI – effectively subsuming vision-language models, video generators, world simulators, and world-action models into a single framework. Our evaluation demonstrates that Cosmos 3 establishes a new state-of-the-art across a diverse suite of understanding and generation tasks, demonstrating omnimodal world models as scalable, general-purpose backbones for embodied agents. Our post-trained Cosmos 3 models were ranked as the best open-source Text-to-Image and Image-to-Video models by Artificial Analysis, and the best policy model by RoboArena at the time the technical report was written. To accelerate open research and deployment in Physical AI, we make our code, model checkpoints, curated synthetic datasets, and evaluation benchmark available under the Linux Foundation's OpenMDW-1.1 License at https://github.com/nvidia/cosmos and https://huggingface.co/collections/nvidia/cosmos3. The project website is available at https://research.nvidia.com/labs/cosmos-lab/cosmos3.

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

Semantic Robustness Certification for Vision-Language Models

Vision-language models (VLMs) are now widely used in downstream tasks. However, real-world applications often expose VLMs to distribution shifts induced by semantic variation (e.g., shape, size, and style). Robustness certification determines if a model's prediction changes when transformations are applied to its input. While most certification frameworks study geometric or pixel-level transformations over inputs, this work proposes a novel framework that enables certifying VLM robustness under semantic-level transformations. Leveraging the open-vocabulary capability of VLMs, we use text prompts as semantic proxies to construct transformations parameterized by an extent that controls the degree of semantic variation. By characterizing the VLM decision boundary in closed form, our framework quantitatively certifies extent intervals for which the predicted class remains unchanged under the semantic transformation. Our framework is the first to certify VLM robustness under semantic-level variations without requiring additional data for each variation, making it practical to apply. Experiments on both synthetic and real-world data show that our framework enables certifying robustness under diverse semantic variations across scenarios.

11.
arXiv (CS.CV) 2026-06-18

Automatic ply-specific analyses of CFRP micrographs using shortest-path-based ply distinction

We present an automated approach to distinguish between ply instances in semantic segmentation masks of high-resolution carbon-fiber reinforced polymer micrographs. Interpreting the segmentation mask as a graph with pixels as vertices, enables us to use a shortest-path algorithm yielding the ply-separating paths. Thereby, we bridge the gap between semantic segmentation and ply instance segmentation using global information. We successfully apply our approach on high-resolution micrographs featuring a broad range of characteristics like artificially added gaps in single or multiple plies, different stacking sequences and ply traversing cracks. Assigning each fiber pixel to a ply based on the calculated paths, allows for a comprehensive, quantitative ply analysis with respect to its microstructural properties like the local fiber volume fraction as well as locally resolved ply and interleaf layer thickness. These insights help to reveal manufacturing-induced inhomogeneities, draw conclusions on manufacturing parameters and link mechanical properties to underlying microstructural imperfections.

12.
arXiv (CS.AI) 2026-06-17

Position: Modular Memory is the Key to Continual Learning Agents

arXiv:2603.01761v2 Announce Type: replace-cross Abstract: Foundation models have transformed machine learning through large-scale pretraining and increased test-time compute. Despite surpassing human performance in several domains, these models remain fundamentally limited in continuous operation, experience accumulation, and personalization, capabilities that are central to adaptive intelligence. While continual learning research has long targeted these goals, its historical focus on in-weight learning (IWL), i.e., updating a single model's parameters to absorb new knowledge, has rendered catastrophic forgetting a persistent challenge. Our position is that combining the strengths of In-Weight Learning (IWL) and the newly emerged capabilities of In-Context Learning (ICL) through the design of modular memory is the missing piece for continual adaptation at scale. We outline a conceptual framework for modular memory-centric architectures that leverage ICL for rapid adaptation and knowledge accumulation, and IWL for stable updates to model capabilities, charting a practical roadmap toward continually learning agents.

13.
arXiv (CS.AI) 2026-06-17

Querying an astronomical database using large language models: the ALeRCE text-to-SQL system

arXiv:2606.18108v1 Announce Type: cross Abstract: We develop a text-to-SQL (structured query language) system based on large language models (LLMs) using in-context learning and apply it to the Automatic Learning for the Rapid Classification of Events (ALeRCE) astronomical database. ALeRCE is a community broker for the Zwicky Transient Facility and the Vera C. Rubin Observatory. The system enables users to query the database in natural language (NL) and generates executable SQL queries. To develop and evaluate the system, we constructed a dataset of 110 NL/SQL pairs. We propose a step-by-step generation framework comprising four modules: schema linking, query classification, prompt decomposition, and self-correction. The performance of thirteen LLMs is evaluated using in-context learning and prompt engineering techniques. Text-to-SQL performance is assessed using the perfect-match (PM) rate for row identifiers (e.g., object identifiers) and column identifiers (i.e., column names). The proposed step-by-step framework consistently outperforms a direct-inference baseline, while the self-correction module consistently reduces execution errors. For Claude Opus 4.6, PM performance on row (column) identifiers is high for simple queries, reaching 0.97 (0.94), and decreases with query complexity to 0.44 (0.72) for medium queries and 0.59 (0.49) for hard queries. Among the thirteen evaluated models, the best-performing LLMs for the text-to-SQL task are Claude Opus 4.6, Gemini 2.5 Pro, Gemini 3 Flash, and GPT-5.2-Codex.

14.
arXiv (CS.AI) 2026-06-17

Patients With Personality: Realistic Patient Simulation through Controlled Diversity and Selective Disclosure

arXiv:2606.17441v1 Announce Type: cross Abstract: Simulating realistic patient interactions is a key requirement to testing clinical applications of LLMs at scale without time-consuming and expensive user studies. However, existing approaches often lack realism and controllability, often oversharing information unprompted, and failing to capture the wide variability of patient behavior. Here, we introduce PatientsWithPersonality (PWP), a patient simulation framework that generates realistic yet diverse virtual patient responses through explicit personality parametrization over a latent patient state. Grounded in HEXACO, a six-dimensional personality space used to quantify and parameterize human behavioral traits, our approach enables fine-grained control over conversational style, cooperativeness, and information disclosure within a unified framework. In a clinician evaluation, PWP is judged nearly as realistic as recorded human actors and clearly ahead of prior simulators, while being flagged as "too informative" far less often. Conditioning on HEXACO axes yields personas whose configured traits are recoverable by both clinicians and an autorater, span a substantially wider behavioral footprint than the closest baseline, and prevent oversharing. Altogether, our framework paves the way for more accurate and informative LLM benchmarking through our realistic and steerable patient simulator.

15.
arXiv (CS.CL) 2026-06-17

An expressivity analysis of hierarchical modelling in deep transformers via bounded-depth grammars

Deep neural networks are widely believed to derive their expressive power from their ability to form hierarchical representations, capturing progressively more abstract and compositional features across layers. In language modeling, transformers have emerged as the dominant architecture, with early layers capturing local syntactic patterns and later layers encoding more complex clause-level dependencies. While this intuition has shaped model design, there remains a lack of rigorous theoretical work demonstrating how deep transformers represent such hierarchical structures. In this work, we analyze the expressiveness of deep transformer models through the formal lens of bounded-depth, non-recursive context-free grammars. For this class of grammars, we explicitly construct transformers with positional attention whose depth grows linearly with grammar depth, while the neuron count scales with the number of derivation-tree shapes and quadratically with the number of production rules. Our theoretical results support the linear representation hypothesis by demonstrating that these architectures possess the structural capacity to encode abstract grammatical states into low-dimensional, linearly separable subspaces within the residual stream.

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

NTIRE 2025 Challenge on Image Super-Resolution (x4): Methods and Results

This paper presents the NTIRE 2025 image super-resolution ($\times$4) challenge, one of the associated competitions of the 10th NTIRE Workshop at CVPR 2025. The challenge aims to recover high-resolution (HR) images from low-resolution (LR) counterparts generated through bicubic downsampling with a $\times$4 scaling factor. The objective is to develop effective network designs or solutions that achieve state-of-the-art SR performance. To reflect the dual objectives of image SR research, the challenge includes two sub-tracks: (1) a restoration track, emphasizes pixel-wise accuracy and ranks submissions based on PSNR; (2) a perceptual track, focuses on visual realism and ranks results by a perceptual score. A total of 286 participants registered for the competition, with 25 teams submitting valid entries. This report summarizes the challenge design, datasets, evaluation protocol, the main results, and methods of each team. The challenge serves as a benchmark to advance the state of the art and foster progress in image SR.

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

NTIRE 2024 Challenge on Image Super-Resolution (x4): Methods and Results

This paper reviews the NTIRE 2024 challenge on image super-resolution ($\times$4), highlighting the solutions proposed and the outcomes obtained. The challenge involves generating corresponding high-resolution (HR) images, magnified by a factor of four, from low-resolution (LR) inputs using prior information. The LR images originate from bicubic downsampling degradation. The aim of the challenge is to obtain designs/solutions with the most advanced SR performance, with no constraints on computational resources (e.g., model size and FLOPs) or training data. The track of this challenge assesses performance with the PSNR metric on the DIV2K testing dataset. The competition attracted 199 registrants, with 20 teams submitting valid entries. This collective endeavour not only pushes the boundaries of performance in single-image SR but also offers a comprehensive overview of current trends in this field.

18.
arXiv (CS.CV) 2026-06-17

Looped World Models

Current world models face a fundamental tension: faithful long-horizon simulation demands deep computation, but deeper models are expensive to deploy and prone to compounding errors. We resolve this by introducing Looped World Models (LoopWM), which are the first looped architectures for world modelling. Our method iteratively refines latent environment states through a parameter-shared transformer block. This yield up to 100x parameter efficiency over conventional approaches with adaptive computation that automatically scales depth to match the complexity of each prediction step. Orthogonal to scaling model size and training data, LoopWM establishes iterative latent depth as a new scaling axis for world simulation, which might significantly push the community forward.

19.
arXiv (CS.CV) 2026-06-17

Predicting Immune Biomarkers with MultiModal Mixture-of-Expert Pathology Foundation Models Empowers Precision Oncology

Predicting immune biomarkers associated with the tumor immune microenvironment (TIME) is critical for advancing precision oncology, yet existing approaches are largely limited to single image modalities and suffer from insufficient resolution and incomplete utilization of complementary clinical and biological information. Here we introduce MixTIME, a multimodal foundation model that leverages a mixture-of-experts (MoE) architecture to integrate pathology foundation models trained across distinct modalities: image only (UNIv2), image text (CONCHv1.5), and image transcriptomic (STPath) representations for pixel-level and slide-level prediction of multiplex immunofluorescence (mIF) protein expression from hematoxylin and eosin (HE) whole-slide images. MixTIME employs a learnable router to dynamically weight expert contributions and is trained with a distribution- and tendency-aware loss function. Benchmarked on two datasets of different scales, MixTIME achieves state-of-the-art performance across 17 protein markers as measured by correlation metrics. The predicted mIF profiles substantially enhance downstream tasks, including spatial domain identification, survival prediction, and AI-assisted pathology report generation validated by expert pathologists from multiple institutes across the world. Furthermore, MixTIME enables longitudinal tracking of protein expression dynamics across clinical time points and reveals protein gene interaction patterns linked to drug resistance and immune suppression in tumor microenvironments. Collectively, MixTIME provides a scalable framework for multimodal biomarker discovery and clinical translation in computational pathology.

20.
arXiv (CS.CV) 2026-06-17

BrainWorld: A Structural-Prior-Conditioned Generative Model for Whole-Brain 4D fMRI Dynamics

Whole-brain 4D fMRI generation is valuable for modeling functional brain dynamics, yet existing fMRI foundation models mainly target representation learning and downstream prediction rather than conditional predictive generation. We introduce BrainWorld, a structural-prior-conditioned generative model for whole-brain 4D fMRI dynamics. BrainWorld uses sMRI as subject-level anatomical context to guide future fMRI generation, integrating structural information into the denoising process rather than treating it as a parallel modality. Evaluated on 22 datasets spanning diverse cohorts and brain states, BrainWorld generates stable 4D fMRI trajectories up to 400 frames, improves downstream performance through generated-example augmentation, and learns transferable multimodal representations that outperform baselines. Together, these results establish BrainWorld as a condition-aware generative framework for long-horizon brain dynamics modeling and multimodal representation learning.

21.
arXiv (CS.CV) 2026-06-17

Reinforcing Dual-Path Reasoning in Spatial Vision Language Models

Spatial VLMs have made substantial progress in geometric perception, yet complex spatial reasoning requiring multi-step inference over depth, distance, and scene relations remains challenging. Moreover, different spatial queries call for fundamentally different strategies: some are best addressed through purely linguistic, step-by-step deduction, while others require explicit 3D grounding before quantitative inference. We present Dual-Path Spatial Reasoning via Reinforcement Learning for Spatial VLMs (SR-REAL), a unified framework that equips a spatial VLM with two complementary reasoning paths: Language-Only Reasoning (LOR), which performs step-by-step linguistic deduction, and Detect-Then-Reason (DTR), which detects 3D geometric cues (e.g., centers or bounding boxes) via region tokens before explicit geometric inference. SR-REAL begins with a cold-start supervised fine-tuning stage that constructs LOR and DTR chain-of-thought supervision and exposes a region-to-3D interface, followed by RL that optimizes the policy model with accuracy and format rewards; for DTR, a discrete center-based detection reward further refines geometric alignment. Across diverse spatial benchmarks, SR-REAL significantly outperforms spatial VLM baselines: (i) a single RL-trained model supports both reasoning paths, with DTR excelling in region-aware tasks through precise 3D localization and LOR enhancing general spatial reasoning; (ii) jointly training both paths fosters mutual reinforcement; (iii) high-quality, blended cold-start data is crucial for stable RL optimization; and (iv) the model generalizes across datasets and domains without per-task tuning, demonstrating positive transfer between LOR and DTR.

22.
arXiv (CS.CV) 2026-06-17

WeaveLA: Event Driven Cross-Subtask Latent Memory Weaving for Repetitive Robot Manipulation

Vision-Language-Action (VLA) policies have achieved remarkable single-step manipulation, yet they remain brittle precisely where each stage depends on what was just completed. The core issue is structural: short-window VLAs lack an explicit channel for rouxting information across sub-task boundaries, and existing memory-augmented variants either write at every frame, retrieve from demonstration-time stages, or fire at sub-goal events without performing an explicit sub-task-to-sub-task hand-off into the action expert. We identify the sub-goal completion event as the natural temporal unit for cross-subtask memory hand-off, and present WeaveLA (Weave Latent memory for Vision-Language-Action policies), a cross-subtask memory interface that, on top of a frozen VLA backbone, compresses each completed segment into latent tokens via query-driven attention pooling and routes them directly into the action-generation path of the next sub-task. This event-triggered, action-side design preserves the base policy's short-window interface while adding a lightweight cross-subtask channel. Through stratified evaluation on RoboMME with a $\pi_{0.5}$ backbone, WeaveLA's gains land exactly where the channel is needed: on the hardest repetition slice (SwingXtimes, $N{=}3$), success rises from $0\%$ to $47.8\%$, while single-execution episodes remain unchanged. Per-episode paired analysis confirms the gains are confined to tasks whose causal structure requires cross-subtask information.

23.
arXiv (CS.LG) 2026-06-16

Generative Molecular Design with Steerable and Granular Synthesizability Control

arXiv:2505.08774v2 Announce Type: replace-cross Abstract: Designing molecules that are both property-optimal and readily synthesizable is a central challenge in drug discovery. Existing works that do consider synthesizability can jointly output predicted synthesis routes for generated molecules. However, there has been minimal attention in addressing the ease of synthesis and with flexibility to incorporate desired reaction constraints. On the other hand, virtual screening searches for commercially available compounds, but imposes challenges when scaling to ultra-large (billion-size and beyond) chemical spaces. Here, we propose a generative design framework that unifies synthesis-constrained molecular design and ultra-large-scale virtual screening through steerable and granular synthesizability control. Generated molecules satisfy arbitrary multi-parameter optimization objectives with predicted synthesis routes satisfying mix-and-match constraints: including or avoiding certain reactions, incorporating specific building blocks, and minimizing synthesis route length. In an end-to-end in-house campaign targeting BRD4, we designed molecules synthesizable with specific selected reactions and building blocks, synthesized all six selected compounds, and identified two micromolar binders. We further demonstrate that reaction control enables efficient navigation of ultra-large make-on-demand chemical spaces to identify property-optimal candidates. By applying our framework to Chemspace's Freedom 4.0 make-on-demand space (142 billion molecules), we generated ~320k molecules (0.00023% of the library) on a single consumer-grade GPU (with only 8 GB GPU memory) and identified a micromolar Wee1 binder amongst 60 synthesized candidates. The single unified framework thus enables generating novel synthesizable molecules and retrieving catalogue-ready candidates, offering a flexible solution to mitigating the synthesizability bottleneck.

24.
arXiv (CS.LG) 2026-06-16

Identification and Inference for Algorithmic Frontiers with Selective Labels

arXiv:2606.14977v1 Announce Type: cross Abstract: This paper provides identification results to characterize a fairness-accuracy (FA) frontier, and statistical inference tools to test hypotheses and build a confidence set for the FA-frontier, when outcomes are observed only for selected individuals. When the selection process is unrestricted but loss is measured in specific ways, we provide a characterization of the sharp identification region of the FA-frontier. Under an assumption of unconfoundedness conditional on observables (and unrestricted loss functions), we obtain point identification and propose a debiased machine learning estimator, derive its asymptotic distribution, and show how this can be used to carry out inference for the FA-frontier. In work in progress, we extend the partial identification results to a broader class of loss functions.

25.
arXiv (CS.AI) 2026-06-16

Gated QKAN-FWP: Scalable Quantum-inspired Sequence Learning

arXiv:2605.06734v2 Announce Type: replace-cross Abstract: Fast Weight Programmers (FWPs) encode temporal dependencies through dynamically updated parameters rather than recurrent hidden states. Quantum FWPs (QFWPs) extend this idea with variational quantum circuits (VQCs), but existing implementations rely on multi-qubit architectures that are difficult to scale on noisy intermediate-scale quantum (NISQ) devices and expensive to simulate classically. We propose gated QKAN-FWP, a fast-weight framework that integrates FWP with Quantum-inspired Kolmogorov-Arnold Network (QKAN) using single-qubit data re-uploading circuits as learnable nonlinear activation, known as DatA Re-Uploading ActivatioN (DARUAN). We further introduce a scalar-gated fast-weight update rule that stabilizes parameter evolution, supported by a theoretical analysis of its adaptive memory kernel, geometric boundedness, and parallelizable gradient paths. We evaluate the framework across time-series benchmarks, MiniGrid reinforcement learning, and highlight real-world solar cycle forecasting as our main practical result. In the long-horizon setting with 528-month input window and 132-month forecast horizon, our 12.5k-parameter model achieves lower scaled Mean Square Error (MSE), peak amplitude error, and peak timing error than a suite of classical recurrent baselines with up to 13x more parameters, including Long Short-Term Memory (LSTM) networks (25.9k-89.1k parameters), WaveNet-LSTM (167k), Vanilla recurrent neural network (11.5k), and a Modified Echo State Network (132k). To validate NISQ compatibility, we further deploy the trained fast programmer on IonQ and IBM Quantum processors, recovering forecasting accuracy within 0.1% relative MSE of the noiseless simulator at 1024 shots. These results position gated QKAN-FWP as a scalable, parameter-efficient, and NISQ-compatible approach to quantum-inspired sequence modeling.