OpenRaiser/Intern-Atlas huggingface dataset:
LASER: Attention with Exponential Transformation
Venue: Conference ICML 2025
Year: 2025

Transformers have had tremendous impact for several sequence related tasks, largely due to their ability to retrieve from any part of the sequence via softmax based dot-product attention. This mechanism plays a crucial role in Transformer's performance. We analyze the gradients backpropagated through the softmax operation in the attention mechanism and observe that these gradients can often be small. This poor gradient signal backpropagation can lead to inefficient learning of parameters preceeding the attention operations. To this end, we introduce a new attention mechanism called LASER, which we analytically show to admit a larger gradient signal. We show that LASER attention can be implemented by making small modifications to existing attention implementations. We conduct experiments on autoregressive large language models (LLMs) with upto 7.7 billion parameters with an average improvement of upto 1.44% over standard attention on downstream evaluations and 1.65% finetuning improvements. Additionally, LASER demonstrates generalization performance improvement across a variety of tasks (vision, text and speech):Vision Transformer (ViT) on Imagenet, Conformer on the Librispeech speech-to-text and BERT with 2.2 billion parameters.
Intersectional Fairness in Reinforcement Learning with Large State and Constraint Spaces
Venue: Conference ICML 2025
Year: 2025

In traditional reinforcement learning (RL), the learner aims to solve a single objective optimization problem: find the policy that maximizes expected reward. However, in many real-world settings, it is important to optimize over multiple objectives simultaneously. For example, when we are interested in fairness, states might have feature annotations corresponding to multiple (intersecting) demographic groups to whom reward accrues, and our goal might be to maximize the reward of the group receiving the minimal reward. In this work, we consider a multi-objective optimization problem in which each objective is defined by a state-based reweighting of a single scalar reward function. This generalizes the problem of maximizing the reward of the minimum reward group. We provide oracle-efficient algorithms to solve these multi-objective RL problems even when the number of objectives is exponentially large-for tabular MDPs, as well as for large MDPs when the group functions have additional structure. Finally, we experimentally validate our theoretical results and demonstrate applications on a preferential attachment graph MDP.
Partially Observable Reinforcement Learning with Memory Traces
Venue: Conference ICML 2025
Year: 2025

Partially observable environments present a considerable computational challenge in reinforcement learning due to the need to consider long histories. Learning with a finite window of observations quickly becomes intractable as the window length grows. In this work, we introduce memory traces. Inspired by eligibility traces, these are compact representations of the history of observations in the form of exponential moving averages. We prove sample complexity bounds for the problem of offline on-policy evaluation that quantify the return errors achieved with memory traces for the class of Lipschitz continuous value estimates. We establish a close connection to the window approach, and demonstrate that, in certain environments, learning with memory traces is significantly more sample efficient. Finally, we underline the effectiveness of memory traces empirically in online reinforcement learning experiments for both value prediction and control.
Position: We Need An Algorithmic Understanding of Generative AI
Venue: Conference ICML 2025
Year: 2025

What algorithms do LLMs actually learn and use to solve problems? Studies addressing this question are sparse, as research priorities are focused on improving performance through scale, leaving a theoretical and empirical gap in understanding emergent algorithms. This position paper proposes AlgEval: a framework for systematic research into the algorithms that LLMs learn and use. AlgEval aims to uncover algorithmic primitives, reflected in latent representations, attention, and inference-time compute, and their algorithmic composition to solve task-specific problems. We highlight potential methodological paths and a case study toward this goal, focusing on emergent search algorithms. Our case study illustrates both the formation of top-down hypotheses about candidate algorithms, and bottom-up tests of these hypotheses via circuit-level analysis of attention patterns and hidden states. The rigorous, systematic evaluation of how LLMs actually solve tasks provides an alternative to resource-intensive scaling, reorienting the field toward a principled understanding of underlying computations. Such algorithmic explanations offer a pathway to human-understandable interpretability, enabling comprehension of the model's internal reasoning performance measures. This can in turn lead to more sample-efficient methods for training and improving performance, as well as novel architectures for end-to-end and multi-agent systems.
MF-LAL: Drug Compound Generation Using Multi-Fidelity Latent Space Active Learning
Venue: Conference ICML 2025
Year: 2025

Current generative models for drug discovery primarily use molecular docking as an oracle to guide the generation of active compounds. However, such models are often not useful in practice because even compounds with high docking scores do not consistently show real-world experimental activity. More accurate methods for activity prediction exist, such as molecular dynamics based binding free energy calculations, but they are too computationally expensive to use in a generative model. To address this challenge, we propose Multi-Fidelity Latent space Active Learning (MF-LAL), a generative modeling framework that integrates a set of oracles with varying cost-accuracy tradeoffs. Using active learning, we train a surrogate model for each oracle and use these surrogates to guide generation of compounds with high predicted activity. Unlike previous approaches that separately learn the surrogate model and generative model, MF-LAL combines the generative and multi-fidelity surrogate models into a single framework, allowing for more accurate activity prediction and higher quality samples. Our experiments on two disease-relevant proteins show that MF-LAL produces compounds with significantly better binding free energy scores than other single and multi-fidelity approaches (~50% improvement in mean binding free energy score). The code is available at https://github.com/Rose-STL-Lab/MF-LAL.
Aligned Multi Objective Optimization
Venue: Conference ICML 2025
Year: 2025

To date, the multi-objective optimization literature has mainly focused on conflicting objectives, studying the Pareto front, or requiring users to balance tradeoffs. Yet, in machine learning practice, there are many scenarios where such conflict does not take place. Recent findings from multi-task learning, reinforcement learning, and LLMs training show that diverse related tasks can enhance performance across objectives simultaneously. Despite this evidence, such phenomenon has not been examined from an optimization perspective. This leads to a lack of generic gradient-based methods that can scale to scenarios with a large number of related objectives. To address this gap, we introduce the Aligned Multi-Objective Optimization framework, propose new algorithms for this setting, and provide theoretical guarantees of their superior performance compared to naive approaches.
On the Importance of Gaussianizing Representations
Venue: Conference ICML 2025
Year: 2025

The normal distribution plays a central role in information theory - it is at the same time the best-case signal and worst-case noise distribution, has the greatest representational capacity of any distribution, and offers an equivalence between uncorrelatedness and independence for joint distributions. Accounting for the mean and variance of activations throughout the layers of deep neural networks has had a significant effect on facilitating their effective training, but seldom has a prescription for precisely what distribution these activations should take, and how this might be achieved, been offered. Motivated by the information-theoretic properties of the normal distribution, we address this question and concurrently present normality normalization: a novel normalization layer which encourages normality in the feature representations of neural networks using the power transform and employs additive Gaussian noise during training. Our experiments comprehensively demonstrate the effectiveness of normality normalization, in regards to its generalization performance on an array of widely used model and dataset combinations, its strong performance across various common factors of variation such as model width, depth, and training minibatch size, its suitability for usage wherever existing normalization layers are conventionally used, and as a means to improving model robustness to random perturbations.
Mind the Gap: A Practical Attack on GGUF Quantization
Venue: Conference ICML 2025
Year: 2025

With the increasing size of frontier LLMs, post-training quantization has become the standard for memory-efficient deployment. Recent work has shown that basic rounding-based quantization schemes pose security risks, as they can be exploited to inject malicious behaviors into quantized models that remain hidden in full precision. However, existing attacks cannot be applied to more complex quantization methods, such as the GGUF family used in the popular ollama and llama$.$cpp frameworks. In this work, we address this gap by introducing the first attack on GGUF. Our key insight is that the quantization error -- the difference between the full-precision weights and their (de-)quantized version -- provides sufficient flexibility to construct malicious quantized models that appear benign in full precision. Leveraging this, we develop an attack that trains the target malicious LLM while constraining its weights based on quantization errors. We demonstrate the effectiveness of our attack on three popular LLMs across nine GGUF quantization data types on three diverse attack scenarios: insecure code generation ($Δ$=$88.7\%$), targeted content injection ($Δ$=$85.0\%$), and benign instruction refusal ($Δ$=$30.1\%$). Our attack highlights that (1) the most widely used post-training quantization method is susceptible to adversarial interferences, and (2) the complexity of quantization schemes alone is insufficient as a defense.
Controlled Generation with Equivariant Variational Flow Matching
Venue: Conference ICML 2025
Year: 2025

We derive a controlled generation objective within the framework of Variational Flow Matching (VFM), which casts flow matching as a variational inference problem. We demonstrate that controlled generation can be implemented two ways: (1) by way of end-to-end training of conditional generative models, or (2) as a Bayesian inference problem, enabling post hoc control of unconditional models without retraining. Furthermore, we establish the conditions required for equivariant generation and provide an equivariant formulation of VFM tailored for molecular generation, ensuring invariance to rotations, translations, and permutations. We evaluate our approach on both uncontrolled and controlled molecular generation, achieving state-of-the-art performance on uncontrolled generation and outperforming state-of-the-art models in controlled generation, both with end-to-end training and in the Bayesian inference setting. This work strengthens the connection between flow-based generative modeling and Bayesian inference, offering a scalable and principled framework for constraint-driven and symmetry-aware generation.
A Market for Accuracy: Classification Under Competition
Venue: Conference ICML 2025
Year: 2025

Machine learning models play a key role for service providers looking to gain market share in consumer markets. However, traditional learning approaches do not take into account the existence of additional providers, who compete with each other for consumers. Our work aims to study learning in this market setting, as it affects providers, consumers, and the market itself. We begin by analyzing such markets through the lens of the learning objective, and show that accuracy cannot be the only consideration. We then propose a method for classification under competition, so that a learner can maximize market share in the presence of competitors. We show that our approach benefits the providers as well as the consumers, and find that the timing of market entry and model updates can be crucial. We display the effectiveness of our approach across a range of domains, from simple distributions to noisy datasets, and show that the market as a whole remains stable by converging quickly to an equilibrium.
Enhancing Parallelism in Decentralized Stochastic Convex Optimization
Venue: Conference ICML 2025
Year: 2025

Decentralized learning has emerged as a powerful approach for handling large datasets across multiple machines in a communication-efficient manner. However, such methods often face scalability limitations, as increasing the number of machines beyond a certain point negatively impacts convergence rates. In this work, we propose Decentralized Anytime SGD, a novel decentralized learning algorithm that significantly extends the critical parallelism threshold, enabling the effective use of more machines without compromising performance. Within the stochastic convex optimization (SCO) framework, we establish a theoretical upper bound on parallelism that surpasses the current state-of-the-art, allowing larger networks to achieve favorable statistical guarantees and closing the gap with centralized learning in highly connected topologies.
Learn to Vaccinate: Combining Structure Learning and Effective Vaccination for Epidemic and Outbreak Control
Venue: Conference ICML 2025
Year: 2025

The Susceptible-Infected-Susceptible (SIS) model is a widely used model for the spread of information and infectious diseases, particularly non-immunizing ones, on a graph. Given a highly contagious disease, a natural question is how to best vaccinate individuals to minimize the disease's extinction time. While previous works showed that the problem of optimal vaccination is closely linked to the NP-hard Spectral Radius Minimization (SRM) problem, they assumed that the graph is known, which is often not the case in practice. In this work, we consider the problem of minimizing the extinction time of an outbreak modeled by an SIS model where the graph on which the disease spreads is unknown and only the infection states of the vertices are observed. To this end, we split the problem into two: learning the graph and determining effective vaccination strategies. We propose a novel inclusion-exclusion-based learning algorithm and, unlike previous approaches, establish its sample complexity for graph recovery. We then detail an optimal algorithm for the SRM problem and prove that its running time is polynomial in the number of vertices for graphs with bounded treewidth. This is complemented by an efficient and effective polynomial-time greedy heuristic for any graph. Finally, we present experiments on synthetic and real-world data that numerically validate our learning and vaccination algorithms.
any4: Learned 4-bit Numeric Representation for LLMs
Venue: Conference ICML 2025
Year: 2025

We present any4, a learned 4-bit weight quantization solution for large language models (LLMs) providing arbitrary numeric representations without requiring pre-processing of weights or activations. any4 yields higher accuracy compared to other related 4-bit numeric representation types: int4, fp4 and nf4, as evaluated on a range of model sizes, generations and families (Llama 2, Llama 3, Mistral and Mixtral). While any4 does not require preprocessing of weights or activations, it is also competitive with orthogonal techniques that require such preprocessing (e.g., AWQ and GPTQ). We also experiment with any3 and any2 and show competitiveness at lower bits. Additionally, we show that we can calibrate using a single curated diverse sample rather than hundreds of samples from a dataset as done in most quantization approaches. We also open source tinygemm, a latency optimized GPU matrix multiplication library for LLMs, that implements any4 using a GPU-efficient lookup table strategy along with other common quantization methods. We open source our code at https://github.com/facebookresearch/any4 .
Observation Interference in Partially Observable Assistance Games
Venue: Conference ICML 2025
Year: 2025

We study partially observable assistance games (POAGs), a model of the human-AI value alignment problem which allows the human and the AI assistant to have partial observations. Motivated by concerns of AI deception, we study a qualitatively new phenomenon made possible by partial observability: would an AI assistant ever have an incentive to interfere with the human's observations? First, we prove that sometimes an optimal assistant must take observation-interfering actions, even when the human is playing optimally, and even when there are otherwise-equivalent actions available that do not interfere with observations. Though this result seems to contradict the classic theorem from single-agent decision making that the value of information is nonnegative, we resolve this seeming contradiction by developing a notion of interference defined on entire policies. This can be viewed as an extension of the classic result that the value of information is nonnegative into the cooperative multiagent setting. Second, we prove that if the human is simply making decisions based on their immediate outcomes, the assistant might need to interfere with observations as a way to query the human's preferences. We show that this incentive for interference goes away if the human is playing optimally, or if we introduce a communication channel for the human to communicate their preferences to the assistant. Third, we show that if the human acts according to the Boltzmann model of irrationality, this can create an incentive for the assistant to interfere with observations. Finally, we use an experimental model to analyze tradeoffs faced by the AI assistant in practice when considering whether or not to take observation-interfering actions.
Maximum Coverage in Turnstile Streams with Applications to Fingerprinting Measures
Venue: Conference ICML 2025
Year: 2025

In the maximum coverage problem we are given $d$ subsets from a universe $[n]$, and the goal is to output $k$ subsets such that their union covers the largest possible number of distinct items. We present the first algorithm for maximum coverage in the turnstile streaming model, where updates which insert or delete an item from a subset come one-by-one. Notably our algorithm only uses $poly\log n$ update time. We also present turnstile streaming algorithms for targeted and general fingerprinting for risk management where the goal is to determine which features pose the greatest re-identification risk in a dataset. As part of our work, we give a result of independent interest: an algorithm to estimate the complement of the $p^{\text{th}}$ frequency moment of a vector for $p \geq 2$. Empirical evaluation confirms the practicality of our fingerprinting algorithms demonstrating a speedup of up to $210$x over prior work.
Grammar-Forced Translation of Natural Language to Temporal Logic using LLMs
Venue: Conference ICML 2025
Year: 2025

Translating natural language (NL) into a formal language such as temporal logic (TL) is integral for human communication with robots and autonomous systems. State-of-the-art approaches decompose the task into a lifting of atomic propositions (APs) phase and a translation phase. However, existing methods struggle with accurate lifting, the existence of co-references, and learning from limited data. In this paper, we propose a framework for NL to TL translation called Grammar Forced Translation (GraFT). The framework is based on the observation that previous work solves both the lifting and translation steps by letting a language model iteratively predict tokens from its full vocabulary. In contrast, GraFT reduces the complexity of both tasks by restricting the set of valid output tokens from the full vocabulary to only a handful in each step. The solution space reduction is obtained by exploiting the unique properties of each problem. We also provide a theoretical justification for why the solution space reduction leads to more efficient learning. We evaluate the effectiveness of GraFT using the CW, GLTL, and Navi benchmarks. Compared with state-of-the-art translation approaches, it can be observed that GraFT the end-to-end translation accuracy by 5.49% and out-of-domain translation accuracy by 14.06% on average.
Distributed Event-Based Learning via ADMM
Venue: Conference ICML 2025
Year: 2025

We consider a distributed learning problem, where agents minimize a global objective function by exchanging information over a network. Our approach has two distinct features: (i) It substantially reduces communication by triggering communication only when necessary, and (ii) it is agnostic to the data-distribution among the different agents. We therefore guarantee convergence even if the local data-distributions of the agents are arbitrarily distinct. We analyze the convergence rate of the algorithm both in convex and nonconvex settings and derive accelerated convergence rates for the convex case. We also characterize the effect of communication failures and demonstrate that our algorithm is robust to these. The article concludes by presenting numerical results from distributed learning tasks on the MNIST and CIFAR-10 datasets. The experiments underline communication savings of 35% or more due to the event-based communication strategy, show resilience towards heterogeneous data-distributions, and highlight that our approach outperforms common baselines such as FedAvg, FedProx, SCAFFOLD and FedADMM.
Plan-and-Act: Improving Planning of Agents for Long-Horizon Tasks
Venue: Conference ICML 2025
Year: 2025

Large language models (LLMs) have shown remarkable advancements in enabling language agents to tackle simple tasks. However, applying them for complex, multi-step, long-horizon tasks remains a challenge. Recent work have found success by separating high-level planning from low-level execution, which enables the model to effectively balance high-level planning objectives and low-level execution details. However, generating accurate plans remains difficult since LLMs are not inherently trained for this task. To address this, we propose Plan-and-Act, a novel framework that incorporates explicit planning into LLM-based agents and introduces a scalable method to enhance plan generation through a novel synthetic data generation method. Plan-and-Act consists of a Planner model which generates structured, high-level plans to achieve user goals, and an Executor model that translates these plans into environment-specific actions. To train the Planner effectively, we introduce a synthetic data generation method that annotates ground-truth trajectories with feasible plans, augmented with diverse and extensive examples to enhance generalization. We evaluate Plan-and-Act using web navigation as a representative long-horizon planning environment, demonstrating a state-of-the-art 57.58% success rate on the WebArena-Lite benchmark as well as a text-only state-of-the-art 81.36% success rate on WebVoyager.