OpenRaiser/Intern-Atlas huggingface dataset:
Puzzle: Distillation-Based NAS for Inference-Optimized LLMs
Venue: Conference ICML 2025
Year: 2025

Large language models (LLMs) offer remarkable capabilities, yet their high inference costs restrict wider adoption. While increasing parameter counts improves accuracy, it also broadens the gap between state-of-the-art capabilities and practical deployability. We present Puzzle, a hardware-aware framework that accelerates the inference of LLMs while preserving their capabilities. Using neural architecture search (NAS) at a large-scale, Puzzle optimizes models with tens of billions of parameters. Our approach utilizes blockwise local knowledge distillation (BLD) for parallel architecture exploration and employs mixed-integer programming for precise constraint optimization. We showcase our framework's impact via Llama-3.1-Nemotron-51B-Instruct (Nemotron-51B) and Llama-3.3-Nemotron-49B, two publicly available models derived from Llama-70B-Instruct. Both models achieve a 2.17x inference throughput speedup, fitting on a single NVIDIA H100 GPU while retaining 98.4% of the original model's benchmark accuracies. These are the most accurate models supporting single H100 GPU inference with large batch sizes, despite training on 45B tokens at most, far fewer than the 15T used to train Llama-70B. Lastly, we show that lightweight alignment on these derived models allows them to surpass the parent model in specific capabilities. Our work establishes that powerful LLM models can be optimized for efficient deployment with only negligible loss in quality, underscoring that inference performance, not parameter count alone, should guide model selection.
Online Learning in the Random-Order Model
Venue: Conference ICML 2025
Year: 2025

In the random-order model for online learning, the sequence of losses is chosen upfront by an adversary and presented to the learner after a random permutation. Any random-order input is \emph{asymptotically} equivalent to a stochastic i.i.d. one, but, for finite times, it may exhibit significant {\em non-stationarity}, which can hinder the performance of stochastic learning algorithms. While algorithms for adversarial inputs naturally maintain their regret guarantees in random order, simple no-regret algorithms exist for the stochastic model that fail against random-order instances. In this paper, we propose a general template to adapt stochastic learning algorithms to the random-order model without substantially affecting their regret guarantees. This allows us to recover improved regret bounds for prediction with delays, online learning with constraints, and bandits with switching costs. Finally, we investigate online classification and prove that, in random order, learnability is characterized by the VC dimension rather than the Littlestone dimension, thus providing a further separation from the general adversarial model.
Geometry-Informed Neural Networks
Venue: Conference ICML 2025
Year: 2025

Geometry is a ubiquitous tool in computer graphics, design, and engineering. However, the lack of large shape datasets limits the application of state-of-the-art supervised learning methods and motivates the exploration of alternative learning strategies. To this end, we introduce geometry-informed neural networks (GINNs) -- a framework for training shape-generative neural fields without data by leveraging user-specified design requirements in the form of objectives and constraints. By adding diversity as an explicit constraint, GINNs avoid mode-collapse and can generate multiple diverse solutions, often required in geometry tasks. Experimentally, we apply GINNs to several problems spanning physics, geometry, and engineering design, showing control over geometrical and topological properties, such as surface smoothness or the number of holes. These results demonstrate the potential of training shape-generative models without data, paving the way for new generative design approaches without large datasets.
Scaling Laws for Forgetting during Finetuning with Pretraining Data Injection
Venue: Conference ICML 2025
Year: 2025

A widespread strategy to obtain a language model that performs well on a target domain is to finetune a pretrained model to perform unsupervised next-token prediction on data from that target domain. Finetuning presents two challenges: (i) if the amount of target data is limited, as in most practical applications, the model will quickly overfit, and (ii) the model will drift away from the original model, forgetting the pretraining data and the generic knowledge that comes with it. We aim to derive scaling laws that quantify these two phenomena for various target domains, amounts of available target data, and model scales. We measure the efficiency of injecting pretraining data into the finetuning data mixture to avoid forgetting and mitigate overfitting. A key practical takeaway from our study is that injecting as little as 1% of pretraining data in the finetuning data mixture prevents the model from forgetting the pretraining set.
Highly Compressed Tokenizer Can Generate Without Training
Venue: Conference ICML 2025
Year: 2025

Commonly used image tokenizers produce a 2D grid of spatially arranged tokens. In contrast, so-called 1D image tokenizers represent images as highly compressed one-dimensional sequences of as few as 32 discrete tokens. We find that the high degree of compression achieved by a 1D tokenizer with vector quantization enables image editing and generative capabilities through heuristic manipulation of tokens, demonstrating that even very crude manipulations -- such as copying and replacing tokens between latent representations of images -- enable fine-grained image editing by transferring appearance and semantic attributes. Motivated by the expressivity of the 1D tokenizer's latent space, we construct an image generation pipeline leveraging gradient-based test-time optimization of tokens with plug-and-play loss functions such as reconstruction or CLIP similarity. Our approach is demonstrated for inpainting and text-guided image editing use cases, and can generate diverse and realistic samples without requiring training of any generative model.
AtlasD: Automatic Local Symmetry Discovery
Venue: Conference ICML 2025
Year: 2025

Existing symmetry discovery methods predominantly focus on global transformations across the entire system or space, but they fail to consider the symmetries in local neighborhoods. This may result in the reported symmetry group being a misrepresentation of the true symmetry. In this paper, we formalize the notion of local symmetry as atlas equivariance. Our proposed pipeline, automatic local symmetry discovery (AtlasD), recovers the local symmetries of a function by training local predictor networks and then learning a Lie group basis to which the predictors are equivariant. We demonstrate AtlasD is capable of discovering local symmetry groups with multiple connected components in top-quark tagging and partial differential equation experiments. The discovered local symmetry is shown to be a useful inductive bias that improves the performance of downstream tasks in climate segmentation and vision tasks.
Almost Optimal Fully Dynamic k-Center Clustering with Recourse
Venue: Conference ICML 2025
Year: 2025

In this paper, we consider the \emph{metric $k$-center} problem in the fully dynamic setting, where we are given a metric space $(V,d)$ evolving via a sequence of point insertions and deletions and our task is to maintain a subset $S \subseteq V$ of at most $k$ points that minimizes the objective $\max_{x \in V} \min_{y \in S}d(x, y)$. We want to design our algorithm so that we minimize its \emph{approximation ratio}, \emph{recourse} (the number of changes it makes to the solution $S$), and \emph{update time} (the time it takes to handle an update). We give a simple algorithm for dynamic $k$-center that maintains a $O(1)$-approximate solution with $O(1)$ amortized recourse and $\tilde O(k)$ amortized update time, \emph{obtaining near-optimal approximation, recourse, and update time simultaneously}. We obtain our result by combining a variant of the dynamic $k$-center algorithm of Bateni et al.~[SODA'23] with the dynamic sparsifier of Bhattacharya et al.~[NeurIPS'23].
Forest-of-Thought: Scaling Test-Time Compute for Enhancing LLM Reasoning
Venue: Conference ICML 2025
Year: 2025

Large Language Models (LLMs) have demonstrated remarkable abilities across various language tasks, but solving complex reasoning problems remains a significant challenge. While existing methods, such as Chain-of-Thought (CoT) and Tree-of-Thought (ToT), enhance reasoning by decomposing problems or structuring prompts, they typically perform a single pass of reasoning and may fail to revisit flawed paths, compromising accuracy. To address this limitation, we propose a novel reasoning framework called Forest-of-Thought (FoT), which integrates multiple reasoning trees to leverage collective decision-making for solving complex logical problems. FoT employs sparse activation strategies to select the most relevant reasoning paths, improving both efficiency and accuracy. Additionally, we introduce a dynamic self-correction strategy that enables real-time error correction, along with consensus-guided decision-making strategies to optimize both correctness and computational resources. Experimental results demonstrate that the FoT framework, combined with these strategies, significantly enhances the reasoning capabilities of LLMs, enabling them to solve complex tasks with greater precision and efficiency. Code will be available at https://github.com/iamhankai/Forest-of-Thought.
Understanding the Skill Gap in Recurrent Language Models: The Role of the Gather-and-Aggregate Mechanism
Venue: Conference ICML 2025
Year: 2025

State-space models (SSMs) offer efficient alternatives to Transformers for long sequences, but their fixed-size recurrent state limits capability on algorithmic tasks, such as retrieving past context. In this work, we examine how in-context retrieval operates in Transformer- and SSM-based language models and find that both rely on a similar Gather-and-Aggregate (G&A) mechanism: a Gather Head extracts relevant information pieces from context, which an Aggregate Head integrates into a single representation. In both architectures, G&A concentrates in a few heads, forming critical bottlenecks even for simple retrieval. For example, we show that disabling a single Gather or Aggregate Head in a pruned Llama-3.1-8B impairs retrieving the correct answer letter in MMLU, reducing its accuracy from 66% to 25% (random guessing). Moreover, this retrieval bottleneck can obscure limited knowledge demands of tasks as the pruned model succeeds on MMLU with functioning G&A heads yet fails on other knowledge benchmarks. The bottleneck similarly extends to tasks where SSMs typically underperform, such as GSM8K, BBH, and dialogue comprehension. We show that SSMs' retrieval challenges manifest in these heads, creating smoother attention patterns instead of the sharp token transitions effective G&A requires. Thus, the Transformer-SSM retrieval gap exists in just a few heads, rather than the entire language model. This suggests a unified explanation for Transformer vs. SSM performance gap while showing how to merge their strengths. We find that pretrained hybrid models, where SSMs are combined with a few attention layers, delegate the role of Aggregate Heads to attention. Similarly, replacing a single G&A head in a pretrained SSM with an attention variant boosts retrieval and benchmark scores.
DMM: Distributed Matrix Mechanism for Differentially-Private Federated Learning Based on Constant-Overhead Linear Secret Resharing
Venue: Conference ICML 2025
Year: 2025

Federated Learning (FL) solutions with central Differential Privacy (DP) have seen large improvements in their utility in recent years arising from the matrix mechanism, while FL solutions with distributed (more private) DP have lagged behind. In this work, we introduce the distributed matrix mechanism to achieve the best-of-both-worlds; better privacy of distributed DP and better utility from the matrix mechanism. We accomplish this using a novel cryptographic protocol that securely transfers sensitive values across client committees of different training iterations with constant communication overhead. This protocol accommodates the dynamic participation of users required by FL, including those that may drop out from the computation. We provide experiments which show that our mechanism indeed significantly improves the utility of FL models compared to previous distributed DP mechanisms, with little added overhead.
Physics-Informed DeepONets for drift-diffusion on metric graphs: simulation and parameter identification
Venue: Conference ICML 2025
Year: 2025

We develop a novel physics informed deep learning approach for solving nonlinear drift-diffusion equations on metric graphs. These models represent an important model class with a large number of applications in areas ranging from transport in biological cells to the motion of human crowds. While traditional numerical schemes require a large amount of tailoring, especially in the case of model design or parameter identification problems, physics informed deep operator networks (DeepONet) have emerged as a versatile tool for the solution of partial differential equations with the particular advantage that they easily incorporate parameter identification questions. We here present an approach where we first learn three DeepONet models for representative inflow, inner and outflow edges, resp., and then subsequently couple these models for the solution of the drift-diffusion metric graph problem by relying on an edge-based domain decomposition approach. We illustrate that our framework is applicable for the accurate evaluation of graph-coupled physics models and is well suited for solving optimization or inverse problems on these coupled networks.
GaussMark: A Practical Approach for Structural Watermarking of Language Models
Venue: Conference ICML 2025
Year: 2025

Recent advances in Large Language Models (LLMs) have led to significant improvements in natural language processing tasks, but their ability to generate human-quality text raises significant ethical and operational concerns in settings where it is important to recognize whether or not a given text was generated by a human. Thus, recent work has focused on developing techniques for watermarking LLM-generated text, i.e., introducing an almost imperceptible signal that allows a provider equipped with a secret key to determine if given text was generated by their model. Current watermarking techniques are often not practical due to concerns with generation latency, detection time, degradation in text quality, or robustness. Many of these drawbacks come from the focus on token-level watermarking, which ignores the inherent structure of text. In this work, we introduce a new scheme, GaussMark, that is simple and efficient to implement, has formal statistical guarantees on its efficacy, comes at no cost in generation latency, and embeds the watermark into the weights of the model itself, providing a structural watermark. Our approach is based on Gaussian independence testing and is motivated by recent empirical observations that minor additive corruptions to LLM weights can result in models of identical (or even improved) quality. We show that by adding a small amount of Gaussian noise to the weights of a given LLM, we can watermark the model in a way that is statistically detectable by a provider who retains the secret key. We provide formal statistical bounds on the validity and power of our procedure. Through an extensive suite of experiments, we demonstrate that GaussMark is reliable, efficient, and relatively robust to corruptions such as insertions, deletions, substitutions, and roundtrip translations and can be instantiated with essentially no loss in model quality.
Probably Approximately Global Robustness Certification
Venue: Conference ICML 2025
Year: 2025

We propose and investigate probabilistic guarantees for the adversarial robustness of classification algorithms. While traditional formal verification approaches for robustness are intractable and sampling-based approaches do not provide formal guarantees, our approach is able to efficiently certify a probabilistic relaxation of robustness. The key idea is to sample an $ε$-net and invoke a local robustness oracle on the sample. Remarkably, the size of the sample needed to achieve probably approximately global robustness guarantees is independent of the input dimensionality, the number of classes, and the learning algorithm itself. Our approach can, therefore, be applied even to large neural networks that are beyond the scope of traditional formal verification. Experiments empirically confirm that it characterizes robustness better than state-of-the-art sampling-based approaches and scales better than formal methods.
Generative Social Choice: The Next Generation
Venue: Conference ICML 2025
Year: 2025

A key task in certain democratic processes is to produce a concise slate of statements that proportionally represents the full spectrum of user opinions. This task is similar to committee elections, but unlike traditional settings, the candidate set comprises all possible statements of varying lengths, and so it can only be accessed through specific queries. Combining social choice and large language models, prior work has approached this challenge through a framework of generative social choice. We extend the framework in two fundamental ways, providing theoretical guarantees even in the face of approximately optimal queries and a budget limit on the overall length of the slate. Using GPT-4o to implement queries, we showcase our approach on datasets related to city improvement measures and drug reviews, demonstrating its effectiveness in generating representative slates from unstructured user opinions.
Solving Probabilistic Verification Problems of Neural Networks using Branch and Bound
Venue: Conference ICML 2025
Year: 2025

Probabilistic verification problems of neural networks are concerned with formally analysing the output distribution of a neural network under a probability distribution of the inputs. Examples of probabilistic verification problems include verifying the demographic parity fairness notion or quantifying the safety of a neural network. We present a new algorithm for solving probabilistic verification problems of neural networks based on an algorithm for computing and iteratively refining lower and upper bounds on probabilities over the outputs of a neural network. By applying state-of-the-art bound propagation and branch and bound techniques from non-probabilistic neural network verification, our algorithm significantly outpaces existing probabilistic verification algorithms, reducing solving times for various benchmarks from the literature from tens of minutes to tens of seconds. Furthermore, our algorithm compares favourably even to dedicated algorithms for restricted probabilistic verification problems. We complement our empirical evaluation with a theoretical analysis, proving that our algorithm is sound and, under mildly restrictive conditions, also complete when using a suitable set of heuristics.
A Variational Perspective on Generative Protein Fitness Optimization
Venue: Conference ICML 2025
Year: 2025

The goal of protein fitness optimization is to discover new protein variants with enhanced fitness for a given use. The vast search space and the sparsely populated fitness landscape, along with the discrete nature of protein sequences, pose significant challenges when trying to determine the gradient towards configurations with higher fitness. We introduce Variational Latent Generative Protein Optimization (VLGPO), a variational perspective on fitness optimization. Our method embeds protein sequences in a continuous latent space to enable efficient sampling from the fitness distribution and combines a (learned) flow matching prior over sequence mutations with a fitness predictor to guide optimization towards sequences with high fitness. VLGPO achieves state-of-the-art results on two different protein benchmarks of varying complexity. Moreover, the variational design with explicit prior and likelihood functions offers a flexible plug-and-play framework that can be easily customized to suit various protein design tasks.
Simple and Critical Iterative Denoising: A Recasting of Discrete Diffusion in Graph Generation
Venue: Conference ICML 2025
Year: 2025

Discrete Diffusion and Flow Matching models have significantly advanced generative modeling for discrete structures, including graphs. However, the dependencies between intermediate noisy states lead to error accumulation and propagation during the reverse denoising process - a phenomenon known as compounding denoising errors. To address this problem, we propose a novel framework called Simple Iterative Denoising, which simplifies discrete diffusion and circumvents the issue by assuming conditional independence between intermediate states. Additionally, we enhance our model by incorporating a Critic. During generation, the Critic selectively retains or corrupts elements in an instance based on their likelihood under the data distribution. Our empirical evaluations demonstrate that the proposed method significantly outperforms existing discrete diffusion baselines in graph generation tasks.
DiffMS: Diffusion Generation of Molecules Conditioned on Mass Spectra
Venue: Conference ICML 2025
Year: 2025

Mass spectrometry plays a fundamental role in elucidating the structures of unknown molecules and subsequent scientific discoveries. One formulation of the structure elucidation task is the conditional de novo generation of molecular structure given a mass spectrum. Toward a more accurate and efficient scientific discovery pipeline for small molecules, we present DiffMS, a formula-restricted encoder-decoder generative network that achieves state-of-the-art performance on this task. The encoder utilizes a transformer architecture and models mass spectra domain knowledge such as peak formulae and neutral losses, and the decoder is a discrete graph diffusion model restricted by the heavy-atom composition of a known chemical formula. To develop a robust decoder that bridges latent embeddings and molecular structures, we pretrain the diffusion decoder with fingerprint-structure pairs, which are available in virtually infinite quantities, compared to structure-spectrum pairs that number in the tens of thousands. Extensive experiments on established benchmarks show that DiffMS outperforms existing models on de novo molecule generation. We provide several ablations to demonstrate the effectiveness of our diffusion and pretraining approaches and show consistent performance scaling with increasing pretraining dataset size. DiffMS code is publicly available at https://github.com/coleygroup/DiffMS.
An Adaptive Orthogonal Convolution Scheme for Efficient and Flexible CNN Architectures
Venue: Conference ICML 2025
Year: 2025

Orthogonal convolutional layers are valuable components in multiple areas of machine learning, such as adversarial robustness, normalizing flows, GANs, and Lipschitz-constrained models. Their ability to preserve norms and ensure stable gradient propagation makes them valuable for a large range of problems. Despite their promise, the deployment of orthogonal convolution in large-scale applications is a significant challenge due to computational overhead and limited support for modern features like strides, dilations, group convolutions, and transposed convolutions. In this paper, we introduce AOC (Adaptative Orthogonal Convolution), a scalable method that extends a previous method (BCOP), effectively overcoming existing limitations in the construction of orthogonal convolutions. This advancement unlocks the construction of architectures that were previously considered impractical. We demonstrate through our experiments that our method produces expressive models that become increasingly efficient as they scale. To foster further advancement, we provide an open-source python package implementing this method, called Orthogonium ( https://github.com/deel-ai/orthogonium ) .