Daily Papers

We present a systematic benchmark of MACE potentials for iron-nickel alloys, focusing on structural, elastic, magnetic, and finite-temperature properties relevant to phase stability. The reference dataset comprises spin-polarized PBE density functional theory (DFT) calculations for chemically disordered special quasirandom structures (SQS), spanning compositions, bcc and fcc crystal structures, and volumetric and shear deformations. A system-specific MACE-sqs model trained on this dataset achieves validation errors of 2.0 meV/atom for energies and 24.3 meV/Angstrom for forces. Compared with several MACE foundation models, including models trained with Hubbard U corrections, MACE-sqs gives the most consistent agreement with DFT and experiment for equations of state, equilibrium volumes, elastic constants, and thermal expansion trends in bcc and fcc Fe-Ni alloys. For the bcc-to-hcp transition, MACE-sqs predicts a pure-Fe transition pressure closer to experiment than the tested foundation models, but all models predict an incorrect increase of transition pressure with Ni content. This failure indicates that high-pressure magnetic collapse and composition-dependent magnetoelastic effects are not yet fully captured. Overall, targeted SQS-based training substantially improves the accuracy of MACE potentials for Fe-Ni alloys, while phase stability under magnetic collapse remains a key limitation for future model development.

In this paper, we introduce AceMath, a suite of frontier math models that excel in solving complex math problems, along with highly effective reward models capable of evaluating generated solutions and reliably identifying the correct ones. To develop the instruction-tuned math models, we propose a supervised fine-tuning (SFT) process that first achieves competitive performance across general domains, followed by targeted fine-tuning for the math domain using a carefully curated set of prompts and synthetically generated responses. The resulting model, AceMath-72B-Instruct greatly outperforms Qwen2.5-Math-72B-Instruct, GPT-4o and Claude-3.5 Sonnet. To develop math-specialized reward model, we first construct AceMath-RewardBench, a comprehensive and robust benchmark for evaluating math reward models across diverse problems and difficulty levels. After that, we present a systematic approach to build our math reward models. The resulting model, AceMath-72B-RM, consistently outperforms state-of-the-art reward models. Furthermore, when combining AceMath-72B-Instruct with AceMath-72B-RM, we achieve the highest average rm@8 score across the math reasoning benchmarks. We will release model weights, training data, and evaluation benchmarks at: https://research.nvidia.com/labs/adlr/acemath

Machine-learned force fields have transformed the atomistic modelling of materials by enabling simulations of ab initio quality on unprecedented time and length scales. However, they are currently limited by: (i) the significant computational and human effort that must go into development and validation of potentials for each particular system of interest; and (ii) a general lack of transferability from one chemical system to the next. Here, using the state-of-the-art MACE architecture we introduce a single general-purpose ML model, trained on a public database of 150k inorganic crystals, that is capable of running stable molecular dynamics on molecules and materials. We demonstrate the power of the MACE-MP-0 model -- and its qualitative and at times quantitative accuracy -- on a diverse set problems in the physical sciences, including the properties of solids, liquids, gases, and chemical reactions. The model can be applied out of the box and as a starting or "foundation model" for any atomistic system of interest and is thus a step towards democratising the revolution of ML force fields by lowering the barriers to entry.

Self-supervised learning (SSL) has enabled the development of vision foundation models for Earth Observation (EO), demonstrating strong transferability across diverse remote sensing tasks. While prior work has focused on network architectures and training strategies, the role of dataset curation, especially in balancing and diversifying pre-training datasets, remains underexplored. In EO, this challenge is amplified by the redundancy and heavy-tailed distributions common in satellite imagery, which can lead to biased representations and inefficient training. In this work, we propose a dynamic dataset pruning strategy designed to improve SSL pre-training by maximizing dataset diversity and balance. Our method iteratively refines the training set without requiring a pre-existing feature extractor, making it well-suited for domains where curated datasets are limited or unavailable. We demonstrate our approach on the Sentinel-1 Wave Mode (WV) Synthetic Aperture Radar (SAR) archive, a challenging dataset dominated by ocean observations. We train models from scratch on the entire Sentinel-1 WV archive spanning 10 years. Across three downstream tasks, our results show that dynamic pruning improves both computational efficiency and representation quality, leading to stronger transferability. We also release the weights of Nereus-SAR-1, the first model in the Nereus family, a series of foundation models for ocean observation and analysis using SAR imagery, at github.com/galeio-research/nereus-sar-models/.

In this report, we present a series of math-specific large language models: Qwen2.5-Math and Qwen2.5-Math-Instruct-1.5B/7B/72B. The core innovation of the Qwen2.5 series lies in integrating the philosophy of self-improvement throughout the entire pipeline, from pre-training and post-training to inference: (1) During the pre-training phase, Qwen2-Math-Instruct is utilized to generate large-scale, high-quality mathematical data. (2) In the post-training phase, we develop a reward model (RM) by conducting massive sampling from Qwen2-Math-Instruct. This RM is then applied to the iterative evolution of data in supervised fine-tuning (SFT). With a stronger SFT model, it's possible to iteratively train and update the RM, which in turn guides the next round of SFT data iteration. On the final SFT model, we employ the ultimate RM for reinforcement learning, resulting in the Qwen2.5-Math-Instruct. (3) Furthermore, during the inference stage, the RM is used to guide sampling, optimizing the model's performance. Qwen2.5-Math-Instruct supports both Chinese and English, and possess advanced mathematical reasoning capabilities, including Chain-of-Thought (CoT) and Tool-Integrated Reasoning (TIR). We evaluate our models on 10 mathematics datasets in both English and Chinese, such as GSM8K, MATH, GaoKao, AMC23, and AIME24, covering a range of difficulties from grade school level to math competition problems.

Linear time-invariant state space models (SSM) are a classical model from engineering and statistics, that have recently been shown to be very promising in machine learning through the Structured State Space sequence model (S4). A core component of S4 involves initializing the SSM state matrix to a particular matrix called a HiPPO matrix, which was empirically important for S4's ability to handle long sequences. However, the specific matrix that S4 uses was actually derived in previous work for a particular time-varying dynamical system, and the use of this matrix as a time-invariant SSM had no known mathematical interpretation. Consequently, the theoretical mechanism by which S4 models long-range dependencies actually remains unexplained. We derive a more general and intuitive formulation of the HiPPO framework, which provides a simple mathematical interpretation of S4 as a decomposition onto exponentially-warped Legendre polynomials, explaining its ability to capture long dependencies. Our generalization introduces a theoretically rich class of SSMs that also lets us derive more intuitive S4 variants for other bases such as the Fourier basis, and explains other aspects of training S4, such as how to initialize the important timescale parameter. These insights improve S4's performance to 86% on the Long Range Arena benchmark, with 96% on the most difficult Path-X task.

MATSim (Multi-Agent Transport Simulation Toolkit) is an open source large-scale agent-based transportation planning project applied to various areas like road transport, public transport, freight transport, regional evacuation, etc. BEAM (Behavior, Energy, Autonomy, and Mobility) framework extends MATSim to enable powerful and scalable analysis of urban transportation systems. The agents from the BEAM simulation exhibit 'mode choice' behavior based on multinomial logit model. In our study, we consider eight mode choices viz. bike, car, walk, ride hail, driving to transit, walking to transit, ride hail to transit, and ride hail pooling. The 'alternative specific constants' for each mode choice are critical hyperparameters in a configuration file related to a particular scenario under experimentation. We use the 'Urbansim-10k' BEAM scenario (with 10,000 population size) for all our experiments. Since these hyperparameters affect the simulation in complex ways, manual calibration methods are time consuming. We present a parallel Bayesian optimization method with early stopping rule to achieve fast convergence for the given multi-in-multi-out problem to its optimal configurations. Our model is based on an open source HpBandSter package. This approach combines hierarchy of several 1D Kernel Density Estimators (KDE) with a cheap evaluator (Hyperband, a single multidimensional KDE). Our model has also incorporated extrapolation based early stopping rule. With our model, we could achieve a 25% L1 norm for a large-scale BEAM simulation in fully autonomous manner. To the best of our knowledge, our work is the first of its kind applied to large-scale multi-agent transportation simulations. This work can be useful for surrogate modeling of scenarios with very large populations.

The rapid proliferation of Large Language Models (LLMs) and diverse specialized benchmarks necessitates a shift from fragmented, task-specific metrics to a holistic, competitive ranking system that effectively aggregates performance across multiple ability dimensions. Primarily using static scoring, current evaluation methods are fundamentally limited. They struggle to determine the proper mix ratio across diverse benchmarks, and critically, they fail to capture a model's dynamic competitive fitness or its vulnerability when confronted with sequential, high-stakes tasks. To address this, we introduce the novel Competitive Swiss-System Dynamics (CSD) framework. CSD simulates a multi-round, sequential contest where models are dynamically paired across a curated sequence of benchmarks based on their accumulated win-loss record. And Monte Carlo Simulation (N=100,000 iterations) is used to approximate the statistically robust Expected Win Score (E[S_m]), which eliminates the noise of random pairing and early-round luck. Furthermore, we implement a Failure Sensitivity Analysis by parameterizing the per-round elimination quantity (T_k), which allows us to profile models based on their risk appetite--distinguishing between robust generalists and aggressive specialists. We demonstrate that CSD provides a more nuanced and context-aware ranking than traditional aggregate scoring and static pairwise models, representing a vital step towards risk-informed, next-generation LLM evaluation.

Quantile regression is a fundamental problem in statistical learning motivated by a need to quantify uncertainty in predictions, or to model a diverse population without being overly reductive. For instance, epidemiological forecasts, cost estimates, and revenue predictions all benefit from being able to quantify the range of possible values accurately. As such, many models have been developed for this problem over many years of research in statistics, machine learning, and related fields. Rather than proposing yet another (new) algorithm for quantile regression we adopt a meta viewpoint: we investigate methods for aggregating any number of conditional quantile models, in order to improve accuracy and robustness. We consider weighted ensembles where weights may vary over not only individual models, but also over quantile levels, and feature values. All of the models we consider in this paper can be fit using modern deep learning toolkits, and hence are widely accessible (from an implementation point of view) and scalable. To improve the accuracy of the predicted quantiles (or equivalently, prediction intervals), we develop tools for ensuring that quantiles remain monotonically ordered, and apply conformal calibration methods. These can be used without any modification of the original library of base models. We also review some basic theory surrounding quantile aggregation and related scoring rules, and contribute a few new results to this literature (for example, the fact that post sorting or post isotonic regression can only improve the weighted interval score). Finally, we provide an extensive suite of empirical comparisons across 34 data sets from two different benchmark repositories.

Asymmetrical distance structures (quasimetrics) are ubiquitous in our lives and are gaining more attention in machine learning applications. Imposing such quasimetric structures in model representations has been shown to improve many tasks, including reinforcement learning (RL) and causal relation learning. In this work, we present four desirable properties in such quasimetric models, and show how prior works fail at them. We propose Interval Quasimetric Embedding (IQE), which is designed to satisfy all four criteria. On three quasimetric learning experiments, IQEs show strong approximation and generalization abilities, leading to better performance and improved efficiency over prior methods. Project Page: https://www.tongzhouwang.info/interval_quasimetric_embedding Quasimetric Learning Code Package: https://www.github.com/quasimetric-learning/torch-quasimetric

Skid-steered wheel mobile robots (SSWMRs) are characterized by the unique domination of the tire-terrain skidding for the robot to move. The lack of reliable friction models cascade into unreliable motion models, especially the reduced ordered variants used for state estimation and robot control. Ensemble modeling is an emerging research direction where the overall motion model is broken down into a family of local models to distribute the performance and resource requirement and provide a fast real-time prediction. To this end, a gaussian mixture model based modeling identification of model clusters is adopted and implemented within an interactive multiple model (IMM) based state estimation. The framework is adopted and implemented for angular velocity as the estimated state for a mid scaled skid-steered wheel mobile robot platform.

The Transformer architecture, underpinned by the Multi-Head Attention (MHA) mechanism, has become the de facto standard for state-of-the-art models in artificial intelligence. However, the quadratic computational complexity of MHA with respect to sequence length presents a significant barrier to scaling, particularly for applications involving long contexts. Prevailing solutions, such as Multi-Query Attention (MQA) and Grouped-Query Attention (GQA), have effectively addressed the memory bandwidth bottleneck that dominates autoregressive inference latency by sharing Key and Value projections. While highly successful, these methods do not reduce the fundamental number of floating-point operations (FLOPs) required for the attention score computation, which remains a critical bottleneck for training and full-sequence processing. This paper introduces Sparse Query Attention (SQA), a novel attention architecture that pursues an alternative and complementary optimization path. Instead of reducing Key/Value heads, SQA reduces the number of Query heads. This architectural modification directly decreases the computational complexity of the attention mechanism by a factor proportional to the reduction in query heads, thereby lowering the overall FLOPs. This work presents the theoretical foundation of SQA, its mathematical formulation, and a family of architectural variants. Empirical benchmarks on long sequences (32k-200k tokens) demonstrate that SQA can achieve significant throughput improvements of up to 3x in computation-bound scenarios such as model pre-training, fine-tuning, and encoder-based tasks, with only a minimal impact on model quality in preliminary smallscale experiments. SQA was discovered serendipitously during the development of the upcoming Reactive Transformer architecture, suggesting its potential as a powerful tool for building more efficient and scalable models