OpenRaiser/Intern-Atlas huggingface dataset:
General Binding Affinity Guidance for Diffusion Models in Structure-Based Drug Design
Venue: arXiv cs.LG 2026
Year: 2026

Structure-based drug design (SBDD) aims to generate ligands that bind strongly and specifically to target protein pockets. Recent diffusion models have advanced SBDD by capturing the distributions of atomic positions and types, yet they often underemphasize binding affinity control during generation. To address this limitation, we introduce \textbf{\textnormal{\textbf{BADGER}}}, a general \textbf{binding-affinity guidance framework for diffusion models in SBDD}. \textnormal{\textbf{BADGER} }incorporates binding affinity awareness through two complementary strategies: (1) \textit{classifier guidance}, which applies gradient-based affinity signals during sampling in a plug-and-play fashion, and (2) \textit{classifier-free guidance}, which integrates affinity conditioning directly into diffusion model training. Together, these approaches enable controllable ligand generation guided by binding affinity. \textnormal{\textbf{BADGER} } can be added to any diffusion model and achieves up to a \textbf{60\% improvement in ligand--protein binding affinity} of sampled molecules over prior methods. Furthermore, we extend the framework to \textbf{multi-constraint diffusion guidance}, jointly optimizing for binding affinity, drug-likeness (QED), and synthetic accessibility (SA) to design realistic and synthesizable drug candidates.
Machine Unlearning Fails to Remove Data Poisoning Attacks
Venue: arXiv cs.LG 2026
Year: 2026

We revisit the efficacy of several practical methods for approximate machine unlearning developed for large-scale deep learning. In addition to complying with data deletion requests, one often-cited potential application for unlearning methods is to remove the effects of poisoned data. We experimentally demonstrate that, while existing unlearning methods have been demonstrated to be effective in a number of settings, they fail to remove the effects of data poisoning across a variety of types of poisoning attacks (indiscriminate, targeted, and a newly-introduced Gaussian poisoning attack) and models (image classifiers and LLMs); even when granted a relatively large compute budget. In order to precisely characterize unlearning efficacy, we introduce new evaluation metrics for unlearning based on data poisoning. Our results suggest that a broader perspective, including a wider variety of evaluations, are required to avoid a false sense of confidence in machine unlearning procedures for deep learning without provable guarantees. Moreover, while unlearning methods show some signs of being useful to efficiently remove poisoned data without having to retrain, our work suggests that these methods are not yet ``ready for prime time,'' and currently provide limited benefit over retraining.
Efficient and Scalable Implementation of Differentially Private Deep Learning without Shortcuts
Venue: arXiv cs.LG 2026
Year: 2026

Differentially private stochastic gradient descent (DP-SGD) is the standard algorithm for training machine learning models under differential privacy (DP). The most common DP-SGD privacy accountants rely on Poisson subsampling to ensure the theoretical DP guarantees. Implementing computationally efficient DP-SGD with Poisson subsampling is not trivial, which leads many implementations to taking a shortcut by using computationally faster subsampling. We quantify the computational cost of training deep learning models under DP by implementing and benchmarking efficient methods with the correct Poisson subsampling. We find that using the naive implementation of DP-SGD with Opacus in PyTorch has a throughput between 2.6 and 8 times lower than that of SGD. However, efficient gradient clipping implementations like Ghost Clipping can roughly halve this cost. We propose an alternative computationally efficient implementation of DP-SGD with JAX that uses Poisson subsampling and performs comparably with efficient clipping optimizations based on PyTorch. We study the scaling behavior using up to 80 GPUs and find that DP-SGD scales better than SGD. We share our library at https://github.com/DPBayes/Towards-Efficient-Scalable-Training-DP-DL.
Structure of sparse Boolean functions over Abelian groups, and its application to testing
Venue: arXiv cs.CC 2026
Year: 2026

We study Fourier-sparse Boolean functions over general finite Abelian groups. A Boolean function $f : G \to \{-1,+1\}$ is $s$-sparse if it has at most $s$ non-zero Fourier coefficients. We introduce a general notion of granularity of Fourier coefficients and prove that every non-zero coefficient of an $s$-sparse Boolean function has magnitude at least \begin{equation*} \frac{1}{2^{φ(Δ)/2} \, s^{φ(Δ)/2}}, \end{equation*} where $Δ$ denotes the exponent of the group $G$ (that is, the maximum order of an element in $G$) and $φ$ is the Euler's totient function. This generalizes the celebrated result of Gopalan et al. (SICOMP 2011) for $\mathbb{Z}_2^n$, extending it to all finite Abelian groups via new techniques from group theory and algebraic number theory. Using our new structural results on the Fourier coefficients of sparse functions, we design an efficient sparsity testing algorithm for Boolean functions. The tester distinguishes whether a given function is $s$-sparse or $ε$-far from every $s$-sparse Boolean function, with query complexity $poly\left((2s)^{φ(Δ)},1/ε\right)$. In addition, we generalize the classical notion of Boolean degree to arbitrary Abelian groups and establish an $Ω(\sqrt{s})$ lower bound for adaptive sparsity testing.
Reranking Social Media Feeds: A Practical Guide for Field Experiments
Venue: arXiv cs.SI 2026
Year: 2026

Social media plays a central role in shaping public opinion and behavior, yet performing experiments on these platforms and, in particular, on feed algorithms is becoming increasingly challenging. This guide offers practical recommendations for researchers developing and deploying field experiments focused on real-time reranking of social media feeds. The article is organized around two contributions. First, we provide an overview of an experimental method using web browser extensions that intercepts and reranks content in real time, enabling naturalistic reranking field experiments. We then describe feed interventions and measurements that this paradigm enables on participants' actual feeds, without requiring the involvement of social media platforms. Second, we offer concrete technical recommendations for intercepting and reranking social media feeds with minimal user-facing delay, and provide an open-source implementation. This document aims to summarize lessons learned in running field experiments on social media, provide concrete implementation details, and foster the ecosystem of independent social media research. Finally, we release the source code that serves as a blueprint for implementing future feed-ranking experiments.
Automatic register identification for the open web using multilingual deep learning
Venue: arXiv cs.CL 2026
Year: 2026

This article presents multilingual deep learning models for identifying web registers -- text varieties such as news reports and discussion forums -- across 16 languages. We introduce the Multilingual CORE corpora, which contain over 72,000 documents annotated with a hierarchical taxonomy of 25 registers designed to cover the entire open web. Using multi-label classification, our best model achieves 79% F1 averaged across languages, matching or exceeding previous studies that used simpler classification schemes. This demonstrates that models can perform well even with a complex register scheme at multilingual scale. However, we observe a consistent performance ceiling across all models and configurations. When we remove documents with uncertain labels through data pruning, performance increases to over 90% F1, suggesting that this ceiling stems from inherent ambiguity in web registers rather than model limitations. Analysis of hybrid texts (those combining multiple registers) reveals that the main challenge lies not in classifying hybrids themselves, but in distinguishing hybrid from non-hybrid documents. Multilingual models consistently outperform monolingual ones, particularly for languages with limited training data. Zero-shot performance on unseen languages drops by an average of 7%, though this varies by language (3--8%), indicating that while registers share features across languages, they also retain language-specific characteristics.
Paraphrase Types Elicit Prompt Engineering Capabilities
Venue: arXiv cs.CL 2026
Year: 2026

Much of the success of modern language models depends on finding a suitable prompt to instruct the model. Until now, it has been largely unknown how variations in the linguistic expression of prompts affect these models. This study systematically and empirically evaluates which linguistic features influence models through paraphrase types, i.e., different linguistic changes at particular positions. We measure behavioral changes for five models across 120 tasks and six families of paraphrases (i.e., morphology, syntax, lexicon, lexico-syntax, discourse, and others). We also control for other prompt engineering factors (e.g., prompt length, lexical diversity, and proximity to training data). Our results show a potential for language models to improve tasks when their prompts are adapted in specific paraphrase types (e.g., 6.7% median gain in Mixtral 8x7B; 5.5% in LLaMA 3 8B). In particular, changes in morphology and lexicon, i.e., the vocabulary used, showed promise in improving prompts. These findings contribute to developing more robust language models capable of handling variability in linguistic expression.
A Dichotomy for Maximum PCSPs on Graphs
Venue: arXiv cs.DS 2026
Year: 2026

Fix two non-empty loopless graphs $G$ and $H$ such that $G$ maps homomorphically to $H$. The Maximum Promise Constraint Satisfaction Problem parameterised by $G$ and $H$ is the following computational problem, denoted by MaxPCSP($G$, $H$): Given an input (multi)graph $X$ that admits a map to $G$ preserving a $ρ$-fraction of the edges, find a map from $X$ to $H$ that preserves a $ρ$-fraction of the edges. As our main result, we give a complete classification of this problem under Khot's Unique Games Conjecture: The only tractable cases are when $G$ is bipartite and $H$ contains a triangle. Along the way, we establish several results, including an efficient approximation algorithm for the following problem: Given a (multi)graph $X$ which contains a bipartite subgraph with $ρ$ edges, what is the largest triangle-free subgraph of $X$ that can be found efficiently? We present an SDP-based algorithm that finds one with at least $0.8823 ρ$ edges, thus improving on the subgraph with $0.878 ρ$ edges obtained by the classic Max-Cut algorithm of Goemans and Williamson.
Instance Temperature Knowledge Distillation
Venue: arXiv cs.LG 2026
Year: 2026

Knowledge distillation (KD) enhances the performance of a student network by allowing it to learn the knowledge transferred from a teacher network incrementally. Existing methods dynamically adjust the temperature to enable the student network to adapt to the varying learning difficulties at different learning stages of KD. KD is a continuous process, but when adjusting the temperature, these methods consider only the immediate benefits of the operation in the current learning phase and fail to take into account its future returns. To address this issue, we formulate the adjustment of temperature as a sequential decision-making task and propose a method based on reinforcement learning, termed RLKD. Importantly, we design a novel state representation to enable the agent to make more informed action (i.e. instance temperature adjustment). To handle the problem of delayed rewards in our method due to the KD setting, we explore an instance reward calibration approach. In addition,we devise an efficient exploration strategy that enables the agent to learn valuable instance temperature adjustment policy more efficiently. Our framework can serve as a plug-and-play technique to be inserted into various KD methods easily, and we validate its effectiveness on both image classification and object detection tasks. Our project is at https://itkd123.github.io/ITKD.github.io/.
A Survey on Failure Analysis and Fault Injection in AI Systems
Venue: arXiv cs.SE 2026
Year: 2026

The rapid advancement of Artificial Intelligence (AI) has led to its integration into various areas, especially with Large Language Models (LLMs) significantly enhancing capabilities in Artificial Intelligence Generated Content (AIGC). However, the complexity of AI systems has also exposed their vulnerabilities, necessitating robust methods for failure analysis (FA) and fault injection (FI) to ensure resilience and reliability. Despite the importance of these techniques, there lacks a comprehensive review of FA and FI methodologies in AI systems. This study fills this gap by presenting a detailed survey of existing FA and FI approaches across six layers of AI systems. We systematically analyze 160 papers and repositories to answer three research questions including (1) what are the prevalent failures in AI systems, (2) what types of faults can current FI tools simulate, (3) what gaps exist between the simulated faults and real-world failures. Our findings reveal a taxonomy of AI system failures, assess the capabilities of existing FI tools, and highlight discrepancies between real-world and simulated failures. Moreover, this survey contributes to the field by providing a framework for fault diagnosis, evaluating the state-of-the-art in FI, and identifying areas for improvement in FI techniques to enhance the resilience of AI systems.
Staging Blocked Evaluation over Structured Sparse Matrices
Venue: arXiv cs.DC 2026
Year: 2026

The matrices used in many computational settings are naturally sparse, holding a small percentage of nonzero elements. Storing such matrices in specialized sparse formats enables algorithms that avoid wasting computation on zeros, significantly accelerating common matrix computations like sparse matrix-vector multiplication (SpMV) and sparse matrix-matrix multiplication (SpMM). In many real-world sparse matrices, however, nonzero elements are densely clustered in subregions of the matrix. For matrices that feature this sort of structured sparsity, hybrid formats can further improve performance by representing these subregions as dense blocks. Existing hybrid formats either fix the dimensions of dense blocks, padding irregular regions with zeros and wasting computation, or incur run-time overhead when iterating over variable-sized blocks. This paper presents SABLE, a framework for accelerating structured sparse matrix computations by using staging to achieve the best of both of these approaches. Ahead of execution, SABLE inspects the matrix to identify variable-sized dense subregions, which it stores using a new hybrid format. It then eliminates the overhead typically associated with variable-sized blocks by using staging to generate specialized code that is amenable to vectorization. We evaluate SABLE on SpMV and SpMM kernels using matrices from the popular SuiteSparse data set. SABLE outperforms the best available SpMV baseline by ${\sim}$10\% on average, and SpMM baselines by ${\sim}$20\%. When parallelized, SABLE achieves further speedups of up to ${\sim}7\times$ on SpMV and SpMM over the best fully-sparse baseline when using 8 threads.
Generation of Geodesics with Actor-Critic Reinforcement Learning to Predict Midpoints
Venue: arXiv cs.LG 2026
Year: 2026

To find the shortest paths for all pairs on manifolds with infinitesimally defined metrics, we introduce a framework to generate them by predicting midpoints recursively. To learn midpoint prediction, we propose an actor-critic approach. We prove the soundness of our approach and show experimentally that the proposed method outperforms existing methods on several planning tasks, including path planning for agents with complex kinematics and motion planning for multi-degree-of-freedom robot arms.
MVGT: A Multi-view Graph Transformer Based on Spatial Relations for EEG Emotion Recognition
Venue: arXiv cs.NE 2026
Year: 2026

Electroencephalography (EEG), a technique that records electrical activity from the scalp using electrodes, plays a vital role in affective computing. However, fully utilizing the multi-domain characteristics of EEG signals remains a significant challenge. Traditional single-perspective analyses often fail to capture the complex interplay of temporal, frequency, and spatial dimensions in EEG data. To address this, we introduce a multi-view graph transformer (MVGT) based on spatial relations that integrates information across three domains: temporal dynamics from continuous series, frequency features extracted from frequency bands, and inter-channel relationships captured through several spatial encodings. This comprehensive approach allows model to capture the nuanced properties inherent in EEG signals, enhancing its flexibility and representational power. Evaluation on publicly available datasets demonstrates that MVGT surpasses state-of-the-art methods in performance. The results highlight its ability to extract multi-domain information and effectively model inter-channel relationships, showcasing its potential for EEG-based emotion recognition tasks.
Recent Advancements and Challenges of Turkic Central Asian Language Processing
Venue: arXiv cs.CL 2026
Year: 2026

Research in NLP for Central Asian Turkic languages - Kazakh, Uzbek, Kyrgyz, and Turkmen - faces typical low-resource language challenges like data scarcity, limited linguistic resources and technology development. However, recent advancements have included the collection of language-specific datasets and the development of models for downstream tasks. Thus, this paper aims to summarize recent progress and identify future research directions. It provides a high-level overview of each language's linguistic features, the current technology landscape, the application of transfer learning from higher-resource languages, and the availability of labeled and unlabeled data. By outlining the current state, we hope to inspire and facilitate future research.
LTLBench: Towards Benchmarks for Evaluating Temporal Reasoning in Large Language Models
Venue: arXiv cs.CL 2026
Year: 2026

Temporal Reasoning (TR) is a critical ability for LLMs to understand and reason over temporal information and relationships between events. To study the TR ability in LLMs, prior works provide different ways for evaluating various aspects of TR ability. In this work, we propose an alternative perspective for evaluating TR ability by leveraging Linear Temporal Logic (LTL), and develop a pipeline to automatically synthesize challenges for assessing the TR ability of LLMs. Based on this pipeline, we construct a dataset, namely LTLBench, consisting of $2000$ TR challenges, and benchmark 12 LLMs across 5 different methods. Furthermore, we conduct additional experiments to investigate the impact of increasing the number of formula operators and events on both LLM performance and the complexity of TR problems. We also perform qualitative analyses of their reasoning processes and the effects of varying the number of events and formula operators, which reveal 3 main issues in their temporal reasoning processes and the unexpected performance changes observed as problem complexity increases. We expect this work to provide valuable insights into the TR ability of LLMs.
Link Representation Learning for Probabilistic Travel Time Estimation
Venue: arXiv cs.LG 2026
Year: 2026

Travel time estimation is a key task in navigation apps and web mapping services. Existing deterministic and probabilistic methods, based on the assumption of trip independence, predominantly focus on modeling individual trips while overlooking trip correlations. However, real-world conditions frequently introduce strong correlations between trips, influenced by external and internal factors such as weather and the tendencies of drivers. To address this, we propose a deep hierarchical joint probabilistic model ProbETA for travel time estimation, capturing both inter-trip and intra-trip correlations. The joint distribution of travel times across multiple trips is modeled as a low-rank multivariate Gaussian, parameterized by learnable link representations estimated using the empirical Bayes approach. We also introduce a data augmentation method based on trip sub-sampling, allowing for fine-grained gradient backpropagation when learning link representations. During inference, our model estimates the probability distribution of travel time for a queried trip, conditional on spatiotemporally adjacent completed trips. Evaluation on two real-world GPS trajectory datasets demonstrates that ProbETA outperforms state-of-the-art deterministic and probabilistic baselines, with Mean Absolute Percentage Error decreasing by over 12.60%. Moreover, the learned link representations align with the physical network geometry, potentially making them applicable for other tasks.
Robust Meta-Learning of Vehicle Yaw Rate Dynamics via Conditional Neural Processes
Venue: arXiv cs.RO 2026
Year: 2026

Trajectory planners of autonomous vehicles usually rely on physical models to predict the vehicle behavior. However, despite their suitability, physical models have some shortcomings. On the one hand, simple models suffer from larger model errors and more restrictive assumptions. On the other hand, complex models are computationally more demanding and depend on environmental and operational parameters. In each case, the drawbacks can be associated to a certain degree to the physical modeling of the yaw rate dynamics. Therefore, this paper investigates the yaw rate prediction based on conditional neural processes (CNP), a data-driven meta-learning approach, to simultaneously achieve low errors, adequate complexity and robustness to varying parameters. Thus, physical models can be enhanced in a targeted manner to provide accurate and computationally efficient predictions to enable safe planning in autonomous vehicles. High fidelity simulations for a variety of driving scenarios and different types of cars show that CNP makes it possible to employ and transfer knowledge about the yaw rate based on current driving dynamics in a human-like manner, yielding robustness against changing environmental and operational conditions.
Radiance Fields from Photons
Venue: arXiv cs.CV 2026
Year: 2026

Neural radiance fields, or NeRFs, have become the de facto approach for high-quality view synthesis from a collection of images captured from multiple viewpoints. However, many issues remain when capturing images in-the-wild under challenging conditions, such as low light, high dynamic range, or rapid motion leading to smeared reconstructions with noticeable artifacts. In this work, we introduce quanta radiance fields, a novel class of neural radiance fields that are trained at the granularity of individual photons using single-photon cameras (SPCs). We develop theory and practical computational techniques for building radiance fields and estimating dense camera poses from unconventional, stochastic, and high-speed binary frame sequences captured by SPCs. We demonstrate, both via simulations and a SPC hardware prototype, high-fidelity reconstructions under high-speed motion, in low light, and for extreme dynamic range settings.
PersonaRAG: Enhancing Retrieval-Augmented Generation Systems with User-Centric Agents
Venue: arXiv cs.IR 2026
Year: 2026

Large Language Models (LLMs) struggle with generating reliable outputs due to outdated knowledge and hallucinations. Retrieval-Augmented Generation (RAG) models address this by enhancing LLMs with external knowledge, but often fail to personalize the retrieval process. This paper introduces PersonaRAG, a novel framework incorporating user-centric agents to adapt retrieval and generation based on real-time user data and interactions. Evaluated across various question answering datasets, PersonaRAG demonstrates superiority over baseline models, providing tailored answers to user needs. The results suggest promising directions for user-adapted information retrieval systems.