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Applications · Chemistry and Drug Discovery

Shriram Chennakesavalu, Frank Hu, Sebastian Ibarraran, Grant Rotskoff

Searching through chemical space is an exceptionally challenging problem because the number of possible molecules grows combinatorially with the number of atoms. Large, autoregressive models trained on databases of chemical compounds have yielded powerful generators, but we still lack robust strategies for generating molecules with desired properties. This molecular search problem closely resembles the "alignment" problem for large language models, though for many chemical tasks we have a specific and easily evaluable reward function. Here, we introduce an algorithm called energy rank alignment (ERA) that leverages an explicit reward function to produce a gradient-based objective that we use to optimize autoregressive policies. We show theoretically that this algorithm is closely related to proximal policy optimization (PPO) and direct preference optimization (DPO), but has a minimizer that converges to an ideal Gibbs-Boltzmann distribution with the reward playing the role of an energy function. Furthermore, this algorithm is highly scalable, does not require reinforcement learning, and performs well relative to DPO when the number of preference observations per pairing is small. We deploy this approach to align molecular transformers and protein language models to generate molecules and protein sequences, respectively, with externally specified properties and find that it does so robustly, searching through diverse parts of chemical space.

General Machine Learning · Everything Else

Haoyu Li, Xiangru Zhong, Bin Hu, Huan Zhang

Learning-based neural network (NN) control policies have shown impressive empirical performance. However, obtaining stability guarantees and estimates of the region of attraction of these learned neural controllers is challenging due to the lack of stable and scalable training and verification algorithms. Although previous works in this area have achieved great success, much conservatism remains in their frameworks. In this work, we propose a novel two-stage training framework to jointly synthesize a controller a Lyapunov function for continuous-time systems. By leveraging a Zubov‑inspired region of attraction characterization to directly estimate stability boundaries, we propose a novel training-data sampling strategy and a domain-updating mechanism that significantly reduces the conservatism in training. Moreover, unlike existing works on continuous-time systems that rely on an SMT solver to formally verify the Lyapunov condition, we extend state-of-the-art neural network verifier $\alpha,\beta$-CROWN with the capability of performing automatic bound propagation through the Jacobian of dynamical systems and a novel verification scheme that avoids expensive bisection. To demonstrate the effectiveness of our approach, we conduct numerical experiments by synthesizing and verifying controllers on several challenging nonlinear systems across multiple dimensions. We show that our training can yield region of attractions with volume $5 - 1.5\cdot 10^{5}$ times larger compared to the baselines, and our verification on continuous systems can be up to $40-10{,}000$ times faster compared to the traditional SMT solver dReal. Our code is available at https://github.com/Verified-Intelligence/Two-Stage_Neural_Controller_Training.

Probabilistic Methods · Everything Else

Themistoklis Haris, Fabian Spaeh, Spyridon Konstantinos Dragazis, Charalampos Tsourakakis

Hitting times provide a fundamental measure of distance in random processes, quantifying the expected number of steps for a random walk starting at node $u$ to reach node $v$. They have broad applications across domains such as network centrality analysis, ranking and recommendation systems, and epidemiology. In this work, we develop local algorithms for estimating hitting times between a pair of vertices $u,v$ without accessing the full graph, overcoming scalability issues of prior global methods. Our first algorithm uses the key insight that hitting time computations can be truncated at the meeting time of two independent random walks from $u$ and $v$. This leads to an efficient estimator analyzed via the Kronecker product graph and Markov Chain Chernoff bounds. We also present an algorithm extending the work of Peng et al. [2021] that introduces a novel adaptation of the spectral cutoff technique to account for the asymmetry of hitting times. This adaptation captures the directionality of the underlying random walk and requires non-trivial modifications to ensure accuracy and efficiency. In addition to the algorithmic upper bounds, we also provide tight asymptotic lower bounds. Finally, we reveal a connection between hitting time estimation and distribution testing, and we validate our algorithms using experiments on both real and synthetic data.

Deep Learning · Algorithms

Dan Andrei Calian, Greg Farquhar, Iurii Kemaev, Luisa Zintgraf, Matteo Hessel, Jeremy Shar, Junhyuk Oh, András György, Tom Schaul, Jeff Dean 等

The quality of foundation models depends heavily on their training data. Consequently, great efforts have been put into dataset curation. Yet most approaches rely on manual tuning of coarse-grained mixtures of large buckets of data, or filtering by hand-crafted heuristics. An approach that is ultimately more scalable (let alone more satisfying) is to \emph{learn} which data is actually valuable for training. This type of meta-learning could allow more sophisticated, fine-grained, and effective curation. Our proposed \emph{DataRater} is an instance of this idea. It estimates the value of training on any particular data point. This is done by meta-learning using `meta-gradients', with the objective of improving training efficiency on held out data. In extensive experiments across a range of model scales and datasets, we find that using our DataRater to filter data is highly effective, resulting in significantly improved compute efficiency.

Social Aspects · Privacy-preserving Statistics and Machine Learning

Wenxuan Bao, Shan Jin, Hadi Abdullah, Anderson Nascimento, Vincent Bindschaedler, Yiwei Cai

Deep learning models are vulnerable to privacy attacks due to their tendency to memorize individual training examples. Theoretically-sound defenses such as differential privacy can defend against this threat, but model performance often suffers. Empirical defenses may thwart existing attacks while maintaining model performance but do not offer any robust theoretical guarantees. In this paper, we explore a new strategy based on the concept of plausible deniability. We introduce a training algorithm called **P**lausibly **D**eniable **S**tochastic **G**radient **D**escent (PD-SGD). The core of this approach is a rejection sampling technique, which probabilistically prevents updating model parameters whenever a mini-batch cannot be plausibly denied. We provide theoretical results showing that PD-SGD effectively mitigates privacy leakage from individual data points. Experiments demonstrate the scalability of PD-SGD and the favorable privacy-utility trade-off it offers compared to existing defense methods.

Probabilistic Methods

Sang Min Kim, Byeongchan Kim, Arijit Sehanobish, Somnath Basu Roy Chowdhury, Rahul Kidambi, Dongseok Shim, Kumar Avinava Dubey, Snigdha Chaturvedi, Min-hwan Oh, Krzysztof M Choromanski

Efficient neural networks are essential for scaling machine learning models to real-time applications and resource-constrained environments. Fully-connected feedforward layers (FFLs) introduce computation and parameter count bottlenecks within neural network architectures. To address this challenge, in this work, we propose a new class of dense layers that generalize standard fully-connected feedforward layers, $\textbf{E}$fficient, $\textbf{U}$nified and $\textbf{Gen}$eral dense layers (EUGens). EUGens leverage random features to approximate standard FFLs and go beyond them by incorporating a direct dependence on the input norms in their computations. The proposed layers unify existing efficient FFL extensions and improve efficiency by reducing inference complexity from quadratic to linear time. They also lead to $\textbf{the first}$ unbiased algorithms approximating FFLs with arbitrary polynomial activation functions. Furthermore, EuGens reduce the parameter count and computational overhead while preserving the expressive power and adaptability of FFLs. We also present a layer-wise knowledge transfer technique that bypasses backpropagation, enabling efficient adaptation of EUGens to pre-trained models. Empirically, we observe that integrating EUGens into Transformers and MLPs yields substantial improvements in inference speed (up to $\textbf{27}$\%) and memory efficiency (up to $\textbf{30}$\%) across a range of tasks, including image classification, language model pre-training, and 3D scene reconstruction. Overall, our results highlight the potential of EUGens for the scalable deployment of large-scale neural networks in real-world scenarios.

Applications · Language, Speech and Dialog

Samuel Pfisterer, Florian Grötschla, Luca Lanzendörfer, Florian Yan, Roger Wattenhofer

Recent progress in speech processing has highlighted that high-quality performance across languages requires substantial training data for each individual language. While existing multilingual datasets cover many languages, they often contain insufficient data for each language, leading to models trained on these datasets to exhibit poor performance on most supported languages. Our work addresses this challenge by introducing a scalable pipeline for constructing speech datasets from parliamentary recordings. The proposed pipeline includes robust components for media retrieval and a two-stage alignment algorithm designed to handle non-verbatim transcripts and long-form audio. Applying this pipeline to recordings from 22 European parliaments, we extract over 61k hours of aligned speech segments, achieving substantial per-language coverage with 19 languages exceeding 1k hours and 22 languages exceeding 500 hours of high-quality speech data. We obtain an average 41.8\% reduction in word error rates over baselines when finetuning an existing ASR model on our dataset, demonstrating the usefulness of our approach.

Probabilistic Methods · Monte Carlo and Sampling Methods

Taehoon Yoon, Yunhong Min, Kyeongmin Yeo, Minhyuk Sung

We introduce $\Psi$-Sampler, an SMC-based framework incorporating pCNL-based initial particle sampling for effective inference-time reward alignment with a score-based model. Inference-time reward alignment with score-based generative models has recently gained significant traction, following a broader paradigm shift from pre-training to post-training optimization. At the core of this trend is the application of Sequential Monte Carlo (SMC) to the denoising process. However, existing methods typically initialize particles from the Gaussian prior, which inadequately captures reward-relevant regions and results in reduced sampling efficiency. We demonstrate that initializing from the reward-aware posterior significantly improves alignment performance. To enable posterior sampling in high-dimensional latent spaces, we introduce the preconditioned Crank–Nicolson Langevin (pCNL) algorithm, which combines dimension-robust proposals with gradient-informed dynamics. This approach enables efficient and scalable posterior sampling and consistently improves performance across various reward alignment tasks, including layout-to-image generation, quantity-aware generation, and aesthetic-preference generation, as demonstrated in our experiments.

Deep Learning · Algorithms

Kongcheng Zhang, QI YAO, Shunyu Liu, Yingjie Wang, Baisheng Lai, Jieping Ye, Mingli Song, Dacheng Tao

Recent advances of Reinforcement Learning (RL) have highlighted its potential in complex reasoning tasks, yet effective training often relies on external supervision, which limits the broader applicability. In this work, we propose a novel self-rewarding reinforcement learning framework to enhance Large Language Model (LLM) reasoning by leveraging the consistency of intermediate reasoning states across different reasoning trajectories. Our key insight is that correct responses often exhibit consistent trajectory patterns in terms of model likelihood: their intermediate reasoning states tend to converge toward their own final answers (*high consistency*) with minimal deviation toward other candidates (*low volatility*). Inspired by this observation, we introduce CoVo, an intrinsic reward mechanism that integrates ***Co***nsistency and ***Vo***latility via a robust vector-space aggregation strategy, complemented by a curiosity bonus to promote diverse exploration. CoVo enables LLMs to perform RL in a self-rewarding manner, offering a scalable pathway for learning to reason without external supervision. Extensive experiments on diverse reasoning benchmarks show that CoVo achieves performance comparable to or even surpassing supervised RL. Our code is available at https://github.com/sastpg/CoVo.

Deep Learning · Generative Models and Autoencoders

Zhiyi Lyu, Jianguo Huang, Yanchen Deng, Steven Hoi, Bo An

Large Language Models (LLMs) with inference-time scaling techniques show promise for code generation, yet face notable efficiency and scalability challenges. Construction-based tree-search methods suffer from rapid growth in tree size, high token consumption, and lack of anytime property. In contrast, improvement-based methods offer better performance but often struggle with uninformative reward signals and inefficient search strategies. In this work, we propose $\textbf{ReLoc}$, a unified local search framework which effectively performs step-by-step code revision. Specifically, ReLoc explores a series of local revisions through four key algorithmic components: initial code drafting, neighborhood code generation, candidate evaluation, and incumbent code updating, each of which can be instantiated with specific decision rules to realize different local search algorithms such as Hill Climbing (HC) or Genetic Algorithm (GA). Furthermore, we develop a specialized revision reward model that evaluates code quality based on revision distance to produce fine-grained preferences that guide the local search toward more promising candidates. Finally, our extensive experimental results demonstrate that our approach achieves superior performance across diverse code generation tasks, significantly outperforming both construction-based tree search as well as the state-of-the-art improvement-based code generation methods.

Probabilistic Methods

Brandon Feng, David Park, Xihaier Luo, Arantxa Urdangarin, Shinjae Yoo, Brian Reich

Fitting Gaussian Processes (GPs) provides interpretable aleatoric uncertainty quantification for estimation of spatio-temporal fields. Spatio-temporal deep learning models, while scalable, typically assume a simplistic independent covariance matrix for the response, failing to capture the underlying correlation structure. However, spatio-temporal GPs suffer from issues of scalability and various forms of approximation bias resulting from restrictive assumptions of the covariance kernel function. We propose STACI, a novel framework consisting of a variational Bayesian neural network approximation of non-stationary spatio-temporal GP along with a novel spatio-temporal conformal inference algorithm. STACI is highly scalable, taking advantage of GPU training capabilities for neural network models, and provides statistically valid prediction intervals for uncertainty quantification. STACI outperforms competing GPs and deep methods in accurately approximating spatio-temporal processes and we show it easily scales to datasets with millions of observations.

Applications · Everything Else

Penghao Wu, Shengnan Ma, Bo Wang, Jiaheng Yu, Lewei Lu, Ziwei Liu

Multimodal Large Language Models (MLLMs) have shown great potential in revolutionizing Graphical User Interface (GUI) automation. However, existing GUI models mostly rely on learning from nearly error-free offline trajectories, thus lacking reflection and error recovery capabilities. To bridge this gap, we propose GUI-Reflection, a novel framework that explicitly integrates self-reflection and error correction capabilities into end-to-end multimodal GUI models throughout dedicated training stages: GUI-specific pre-training, offline supervised fine-tuning (SFT), and online reflection tuning. GUI-reflection enables self-reflection behavior emergence with fully automated data generation and learning processes without requiring any human annotation. Specifically, 1) we first propose scalable data pipelines to automatically construct reflection and error correction data from existing successful trajectories. While existing GUI models mainly focus on grounding and UI understanding ability, we propose the GUI-Reflection Task Suite to learn and evaluate reflection-oriented abilities explicitly. 2) Furthermore, we built a diverse and efficient environment for online training and data collection of GUI models on mobile devices. 3) We also present an iterative online reflection tuning algorithm leveraging the proposed environment, enabling the model to continuously enhance its reflection and error correction abilities. Our framework equips GUI agents with self-reflection and correction capabilities, paving the way for more robust, adaptable, and intelligent GUI automation, with all data, models, environments, and tools to be released publicly.

General Machine Learning · Causality

Jiyeon Kang, Songseong Kim, Chanhui Lee, Doyeong Hwang, Joanie Chung, Yunkyung Ko, Sumin Lee, Sungwoong Kim, Sungbin Lim

Ordering-based approaches to causal discovery identify topological orders of causal graphs, providing scalable alternatives to combinatorial search methods. Under the Additive Noise Models (ANMs) assumption, recent causal ordering methods based on score matching require an accurate estimation of the Hessian diagonal of the log-densities. However, previous approaches mainly use Stein gradient estimators, which are computationally expensive and memory-intensive. Although DiffAN addresses these limitations by substituting kernel-based estimates with diffusion models, it remains numerically unstable due to the second-order derivatives of score models. To alleviate these problems, we propose Score-informed Neural Operator (SciNO), a probabilistic generative model in smooth function spaces designed to stably approximate the Hessian diagonal and to preserve structural information during the score modeling. Empirical results show that SciNO reduces order divergence by 42.7% on synthetic graphs and by 31.5% in real-world datasets on average compared to DiffAN, while maintaining memory efficiency and scalability. Furthermore, we propose a probabilistic control algorithm for causal reasoning with autoregressive models that integrates SciNO's probability estimates with autoregressive model priors, enabling reliable data-driven causal ordering informed by semantic information. Consequently, the proposed method enhances causal reasoning abilities of LLMs without additional fine-tuning or prompt engineering.

Probabilistic Methods

Brij Malhotra, Shivvrat Arya, Tahrima Rahman, Vibhav Gogate

We introduce learning to condition (L2C), a scalable, data-driven framework for accelerating Most Probable Explanation (MPE) inference in Probabilistic Graphical Models (PGMs)—a fundamentally intractable problem. L2C trains a neural network to score variable-value assignments based on their utility for conditioning, given observed evidence. To facilitate supervised learning, we develop a scalable data generation pipeline that extracts training signals from the search traces of existing MPE solvers. The trained network serves as a heuristic that integrates with search algorithms, acting as a conditioning strategy prior to exact inference or as a branching and node selection policy within branch-and-bound solvers. We evaluate L2C on challenging MPE queries involving high-treewidth PGMs. Experiments show that our learned heuristic significantly reduces the search space while maintaining or improving solution quality over state-of-the-art methods.

Social Aspects

Pingbang Hu, Joseph Melkonian, Weijing Tang, Han Zhao, Jiaqi Ma

Gradient-based data attribution methods, such as influence functions, are critical for understanding the impact of individual training samples without requiring repeated model retraining. However, their scalability is often limited by the high computational and memory costs associated with per-sample gradient computation. In this work, we propose **GraSS**, a novel gradient compression algorithm and its variants **FactGraSS** for linear layers specifically, that explicitly leverage the inherent sparsity of per-sample gradients to achieve sub-linear space and time complexity. Extensive experiments demonstrate the effectiveness of our approach, achieving substantial speedups while preserving data influence fidelity. In particular, **FactGraSS** achieves up to 165% faster throughput on billion-scale models compared to the previous state-of-the-art baselines. Our code is publicly available at https://github.com/TRAIS-Lab/GraSS.

General Machine Learning · Everything Else

Seewon Choi, Alaia Solko-Breslin, Rajeev Alur, Eric Wong

Many computational tasks benefit from being formulated as the composition of neural networks followed by a discrete symbolic program. The goal of neurosymbolic learning is to train the neural networks using end-to-end input-output labels of the composite. We introduce CTSketch, a novel, scalable neurosymbolic learning algorithm. CTSketch uses two techniques to improve the scalability of neurosymbolic inference: decompose the symbolic program into sub-programs and summarize each sub-program with a sketched tensor. This strategy allows us to approximate the output distribution of the program with simple tensor operations over the input distributions and the sketches. We provide theoretical insight into the maximum approximation error. Furthermore, we evaluate CTSketch on benchmarks from the neurosymbolic learning literature, including some designed for evaluating scalability. Our results show that CTSketch pushes neurosymbolic learning to new scales that were previously unattainable, with neural predictors obtaining high accuracy on tasks with one thousand inputs, despite supervision only on the final output.

Optimization · Neural Network Optimization

Mingzhuo Lin, Jianping Luo

Neural Architecture Search (NAS) aims to identify high-performance networks within a defined search space. Training-free metrics have been proposed to estimate network performance without actual training, reducing NAS deployment costs. However, individual training-free metrics often capture only partial architectural features, and their estimation capabilities are different in various tasks. Combining multiple training-free metrics has been explored to enhance scalability across tasks. Yet, these methods typically optimize global metric combinations over the entire search space, overlooking the varying sensitivities of different architectures to specific metrics, which may limit the final architectures' performance. To address these challenges, we propose the Per-Architecture Training-Free Metric Optimization NAS (PO-NAS) algorithm. This algorithm: (a) Integrates multiple training-free metrics as auxiliary scores, dynamically optimizing their combinations using limited real-time training data, without relying on benchmarks; (b) Individually optimizes metric combinations for each architecture; (c) Integrates an evolutionary algorithm that leverages efficient predictions from surrogate models, enhancing search efficiency in large search spaces. Notably, PO-NAS combines the efficiency of training-free search with the robust performance of training-based evaluations. Extensive experiments demonstrate the effectiveness of our approach. Our code has been made publicly available at https://anonymous.4open.science/r/PO-NAS-2953.

Optimization · Large Scale, Parallel and Distributed

Dandan Liang, Jianing Zhang, Evan Chen, Zhe Li, Rui Li, Haibo Yang

Split Federated Learning (SFL) enables scalable training on edge devices by combining the parallelism of Federated Learning (FL) with the computational offloading of Split Learning (SL). Despite its great success, SFL suffers significantly from the well-known straggler issue in distributed learning systems. This problem is exacerbated by the dependency between Split Server and clients: the Split Server side model update relies on receiving activations from clients. Such synchronization requirement introduces significant time latency, making straggler a critical bottleneck to the scalability and efficiency of the system. To mitigate this problem, we propose *MU-SplitFed*, a straggler-resilient SFL algorithm that decouples training progress from straggler delays via a simple yet effective unbalanced update mechanism. By enabling the server to perform $\tau$ local updates per client round, *MU-SplitFed* achieves convergence rate $\mathcal{O}(\sqrt{d/(\tau T)})$, showing a linear reduction in communication round by a factor of $\tau$. Experiments demonstrate that *MU-SplitFed* consistently outperforms baseline methods with the presence of stragglers and effectively mitigates their impact through adaptive tuning of $\tau$.

Theory · Everything Else

Shahrzad Haddadan, Sara Ahmadian

The classic Mallows model is a foundational tool for modeling user preferences. However, it has limitations in capturing real-world scenarios, where users often focus only on a limited set of preferred items and are indifferent to the rest. To address this, extensions such as the top-$k$ Mallows model have been proposed, aligning better with practical applications. In this paper, we address several challenges related to the generalized top-$k$ Mallows model, with a focus on analyzing buyer choices. Our key contributions are: (1) a novel sampling scheme tailored to generalized top-$k$ Mallows models, (2) an efficient algorithm for computing choice probabilities under this model, and (3) an active learning algorithm for estimating the model parameters from observed choice data. These contributions provide new tools for analysis and prediction in critical decision-making scenarios. We present a rigorous mathematical analysis for the performance of our algorithms. Furthermore, through extensive experiments on synthetic data and real-world data, we demonstrate the scalability and accuracy of our proposed methods, and we compare the predictive power of Mallows model for top-$k$ lists compared to the simpler Multinomial Logit model.

Run Luo, Renke Shan, Longze Chen, Ziqiang Liu, Lu Wang, Min Yang, Xiaobo Xia

Large vision-language models (LVLMs) have emerged as foundational tools for real-world AI applications. Despite their remarkable capabilities, current LVLMs process entire images at the token level, leading to significant inefficiencies compared to human cognition, which selectively focuses on high-level vision concepts. This token-level redundancy becomes increasingly problematic for high-resolution images and long video sequences, resulting in large computational costs and limited scalability in practical applications. To address this limitation, we introduce the concept of a vision concept model, a novel paradigm that enables LVLMs to dynamically extract the most relevant vision concepts from complex inputs, based on task-specific instructions. To optimize this vision concept modeling process, we propose VCM, a self-supervised framework that leverages vision-language correlations across diverse instances. VCM is designed to learn meaningful vision concepts without the need for expensive concept-level annotations. At its core, it employs a forward-backward optimization algorithm that supports LVLMs to adjust concept granularity and spatial alignment dynamically. Experiments demonstrate that VCM remarkably reduces computational costs (e.g., achieving up to 85\% fewer FLOPs for LLaVA-1.5-7B), while maintaining strong performance across a series of vision-language tasks. The codebase is available at https://github.com/RainBowLuoCS/VCM.