Cross-functional transferability in universal machine learning interatomic potentials

The rapid development of universal machine learning interatomic potentials (uMLIPs) has demonstrated the possibility for generalizable learning of the universal potential energy surface. In principle, the accuracy of uMLIPs can be further improved by bridging the model from lower-fidelity datasets to high-fidelity ones. In this work, we analyze the challenge of this transfer learning problem within the CHGNet framework. We show that significant energy scale shifts and poor correlations between GGA and r$^2$SCAN pose challenges to cross-functional data transferability in uMLIPs. By benchmarking different transfer learning approaches on the MP-r$^2$SCAN dataset of 0.24 million structures, we demonstrate the importance of elemental energy referencing in the transfer learning of uMLIPs. By comparing the scaling law with and without the pre-training on a low-fidelity dataset, we show that significant data efficiency can still be achieved through transfer learning, even with a target dataset of sub-million structures. We highlight the importance of proper transfer learning and multi-fidelity learning in creating next-generation uMLIPs on high-fidelity data.

ToolACE-R: Tool Learning with Adaptive Self-Refinement

Tool learning, which allows Large Language Models (LLMs) to leverage external tools for solving complex user tasks, has emerged as a promising avenue for extending model capabilities. However, current approaches primarily focus on data synthesis for fine-tuning LLMs to invoke tools effectively, largely ignoring how to fully stimulate the potential of the model. In this paper, we propose ToolACE-R, a novel method that introduces adaptive self-refinement for tool invocations. Our approach features a model-aware iterative training procedure that progressively incorporates more training samples based on the model's evolving capabilities. Additionally, it allows LLMs to iteratively refine their tool calls, optimizing performance without requiring external feedback. To further enhance computational efficiency, we integrate an adaptive mechanism when scaling the inference time, enabling the model to autonomously determine when to stop the refinement process. We conduct extensive experiments across several benchmark datasets, showing that ToolACE-R achieves competitive performance compared to advanced API-based models, even without any refinement. Furthermore, its performance can be further improved efficiently through adaptive self-refinement. Our results demonstrate the effectiveness of the proposed method, which is compatible with base models of various sizes, offering a promising direction for more efficient tool learning.

AgiBot World Colosseo: A Large-scale Manipulation Platform for Scalable and Intelligent Embodied Systems

We explore how scalable robot data can address real-world challenges for generalized robotic manipulation. Introducing AgiBot World, a large-scale platform comprising over 1 million trajectories across 217 tasks in five deployment scenarios, we achieve an order-of-magnitude increase in data scale compared to existing datasets. Accelerated by a standardized collection pipeline with human-in-the-loop verification, AgiBot World guarantees high-quality and diverse data distribution. It is extensible from grippers to dexterous hands and visuo-tactile sensors for fine-grained skill acquisition. Building on top of data, we introduce Genie Operator-1 (GO-1), a novel generalist policy that leverages latent action representations to maximize data utilization, demonstrating predictable performance scaling with increased data volume. Policies pre-trained on our dataset achieve an average performance improvement of 30% over those trained on Open X-Embodiment, both in in-domain and out-of-distribution scenarios. GO-1 exhibits exceptional capability in real-world dexterous and long-horizon tasks, achieving over 60% success rate on complex tasks and outperforming prior RDT approach by 32%. By open-sourcing the dataset, tools, and models, we aim to democratize access to large-scale, high-quality robot data, advancing the pursuit of scalable and general-purpose intelligence.

An artificially intelligent magnetic resonance spectroscopy quantification method: Comparison between QNet and LCModel on the cloud computing platform CloudBrain-MRS

Objctives: This work aimed to statistically compare the metabolite quantification of human brain magnetic resonance spectroscopy (MRS) between the deep learning method QNet and the classical method LCModel through an easy-to-use intelligent cloud computing platform CloudBrain-MRS. Materials and Methods: In this retrospective study, two 3 T MRI scanners Philips Ingenia and Achieva collected 61 and 46 in vivo 1H magnetic resonance (MR) spectra of healthy participants, respectively, from the brain region of pregenual anterior cingulate cortex from September to October 2021. The analyses of Bland-Altman, Pearson correlation and reasonability were performed to assess the degree of agreement, linear correlation and reasonability between the two quantification methods. Results: Fifteen healthy volunteers (12 females and 3 males, age range: 21-35 years, mean age/standard deviation = 27.4/3.9 years) were recruited. The analyses of Bland-Altman, Pearson correlation and reasonability showed high to good consistency and very strong to moderate correlation between the two methods for quantification of total N-acetylaspartate (tNAA), total choline (tCho), and inositol (Ins) (relative half interval of limits of agreement = 3.04%, 9.3%, and 18.5%, respectively; Pearson correlation coefficient r = 0.775, 0.927, and 0.469, respectively). In addition, quantification results of QNet are more likely to be closer to the previous reported average values than those of LCModel. Conclusion: There were high or good degrees of consistency between the quantification results of QNet and LCModel for tNAA, tCho, and Ins, and QNet generally has more reasonable quantification than LCModel.

Reproducibility Assessment of Magnetic Resonance Spectroscopy of Pregenual Anterior Cingulate Cortex across Sessions and Vendors via the Cloud Computing Platform CloudBrain-MRS

Given the need to elucidate the mechanisms underlying illnesses and their treatment, as well as the lack of harmonization of acquisition and post-processing protocols among different magnetic resonance system vendors, this work is to determine if metabolite concentrations obtained from different sessions, machine models and even different vendors of 3 T scanners can be highly reproducible and be pooled for diagnostic analysis, which is very valuable for the research of rare diseases. Participants underwent magnetic resonance imaging (MRI) scanning once on two separate days within one week (one session per day, each session including two proton magnetic resonance spectroscopy (1H-MRS) scans with no more than a 5-minute interval between scans (no off-bed activity)) on each machine. were analyzed for reliability of within- and between- sessions using the coefficient of variation (CV) and intraclass correlation coefficient (ICC), and for reproducibility of across the machines using correlation coefficient. As for within- and between- session, all CV values for a group of all the first or second scans of a session, or for a session were almost below 20%, and most of the ICCs for metabolites range from moderate (0.4-0.59) to excellent (0.75-1), indicating high data reliability. When it comes to the reproducibility across the three scanners, all Pearson correlation coefficients across the three machines approached 1 with most around 0.9, and majority demonstrated statistical significance (P<0.01). Additionally, the intra-vendor reproducibility was greater than the inter-vendor ones.

BenchMAX: A Comprehensive Multilingual Evaluation Suite for Large Language Models

Previous multilingual benchmarks focus primarily on simple understanding tasks, but for large language models(LLMs), we emphasize proficiency in instruction following, reasoning, long context understanding, code generation, and so on. However, measuring these advanced capabilities across languages is underexplored. To address the disparity, we introduce BenchMAX, a multi-way multilingual evaluation benchmark that allows for fair comparisons of these important abilities across languages. To maintain high quality, three distinct native-speaking annotators independently annotate each sample within all tasks after the data was machine-translated from English into 16 other languages. Additionally, we present a novel translation challenge stemming from dataset construction. Extensive experiments on BenchMAX reveal varying effectiveness of core capabilities across languages, highlighting performance gaps that cannot be bridged by simply scaling up model size. BenchMAX serves as a comprehensive multilingual evaluation platform, providing a promising test bed to promote the development of multilingual language models. The dataset and code are publicly accessible.

General Time-series Model for Universal Knowledge Representation of Multivariate Time-Series data

Universal knowledge representation is a central problem for multivariate time series(MTS) foundation models and yet remains open. This paper investigates this problem from the first principle and it makes four folds of contributions. First, a new empirical finding is revealed: time series with different time granularities (or corresponding frequency resolutions) exhibit distinct joint distributions in the frequency domain. This implies a crucial aspect of learning universal knowledge, one that has been overlooked by previous studies. Second, a novel Fourier knowledge attention mechanism is proposed to enable learning time granularity-aware representations from both the temporal and frequency domains. Third, an autoregressive blank infilling pre-training framework is incorporated to time series analysis for the first time, leading to a generative tasks agnostic pre-training strategy. To this end, we develop the General Time-series Model (GTM), a unified MTS foundation model that addresses the limitation of contemporary time series models, which often require token, pre-training, or model-level customizations for downstream tasks adaption. Fourth, extensive experiments show that GTM outperforms state-of-the-art (SOTA) methods across all generative tasks, including long-term forecasting, anomaly detection, and imputation.

Boosting Tool Use of Large Language Models via Iterative Reinforced Fine-Tuning

Augmenting large language models (LLMs) with external tools is a promising approach to enhance their capabilities. Effectively leveraging this potential for complex tasks hinges crucially on improving their ability to use tools. Synthesizing tool use data by simulating the real world is an effective approach. Nevertheless, our investigation reveals that training gains significantly decay as the scale of these data increases. The primary factor is the model's poor performance (a.k.a deficiency) in complex scenarios, which hinders learning from data using SFT. Driven by this objective, we propose an iterative reinforced fine-tuning strategy to continually guide the model to alleviate it. Specifically, we first identify deficiency-related data based on feedback from the policy model, then perform a Monte Carlo Tree Search to collect fine-grained preference pairs to pinpoint deficiencies. Subsequently, we update the policy model using preference optimization to align with ground truth and misalign with deficiencies. This process can be iterated. Moreover, before the iteration, we propose an easy-to-hard warm-up SFT strategy to facilitate learning from challenging data. The experiments demonstrate our models go beyond the same parametric models, outperforming many larger open-source and closed-source models. Additionally, it has achieved notable training gains in complex tool use scenarios.

Recursive Gaussian Process State Space Model

Learning dynamical models from data is not only fundamental but also holds great promise for advancing principle discovery, time-series prediction, and controller design. Among various approaches, Gaussian Process State-Space Models (GPSSMs) have recently gained significant attention due to their combination of flexibility and interpretability. However, for online learning, the field lacks an efficient method suitable for scenarios where prior information regarding data distribution and model function is limited. To address this issue, this paper proposes a recursive GPSSM method with adaptive capabilities for both operating domains and Gaussian process (GP) hyperparameters. Specifically, we first utilize first-order linearization to derive a Bayesian update equation for the joint distribution between the system state and the GP model, enabling closed-form and domain-independent learning. Second, an online selection algorithm for inducing points is developed based on informative criteria to achieve lightweight learning. Third, to support online hyperparameter optimization, we recover historical measurement information from the current filtering distribution. Comprehensive evaluations on both synthetic and real-world datasets demonstrate the superior accuracy, computational efficiency, and adaptability of our method compared to state-of-the-art online GPSSM techniques.

ToolACE: Winning the Points of LLM Function Calling

Function calling significantly extends the application boundary of large language models, where high-quality and diverse training data is critical for unlocking this capability. However, real function-calling data is quite challenging to collect and annotate, while synthetic data generated by existing pipelines tends to lack coverage and accuracy. In this paper, we present ToolACE, an automatic agentic pipeline designed to generate accurate, complex, and diverse tool-learning data. ToolACE leverages a novel self-evolution synthesis process to curate a comprehensive API pool of 26,507 diverse APIs. Dialogs are further generated through the interplay among multiple agents, guided by a formalized thinking process. To ensure data accuracy, we implement a dual-layer verification system combining rule-based and model-based checks. We demonstrate that models trained on our synthesized data, even with only 8B parameters, achieve state-of-the-art performance on the Berkeley Function-Calling Leaderboard, rivaling the latest GPT-4 models. Our model and a subset of the data are publicly available at https://huggingface.co/Team-ACE.