OpenRaiser/Intern-Atlas huggingface dataset:
Mutatis Mutandis: Revisiting the Comparator in Discrimination Testing
Venue: arXiv cs.LG 2025
Year: 2025

Testing for individual discrimination involves deriving a profile, the comparator, similar to the one making the discrimination claim, the complainant, based on a protected attribute, such as race or gender, and comparing their decision outcomes. The complainant-comparator pair is central to discrimination testing. Most discrimination testing tools rely on this pair to establish evidence for discrimination. In this work we revisit the role of the comparator in discrimination testing. We first argue for the inherent causal modeling nature of deriving the comparator. We then introduce a two-kinds classification for the comparator: the ceteris paribus, or``with all else equal,'' (CP) comparator and the mutatis mutandis, or ``with the appropriate adjustments being made,'' (MM) comparator. The CP comparator is the standard comparator, representing an idealized comparison for establishing discrimination as it aims for a complainant-comparator pair that only differs on membership to the protected attribute. As an alternative to it, we define the MM comparator, which requires that the comparator represents the``what would have been of'' the complainant without the effects of the protected attribute on the non-protected attributes. Under the MM comparator, the complainant-comparator pair can be dissimilar in terms of the non-protected attributes, departing from an idealized comparison. Notably, the MM comparator is a more complex kind of comparator and its implementation offers an impactful venue for machine learning methods. We illustrate these two comparators and their impact on discrimination testing using a real-world example.
Multi-Type Point Cloud Autoencoder: A Complete Equivariant Embedding for Molecule Conformation and Pose
Venue: arXiv cs.LG 2025
Year: 2025

Representations are a foundational component of any modelling protocol, including on molecules and molecular solids. For tasks that depend on knowledge of both molecular conformation and 3D orientation, such as the modelling of molecular dimers, clusters, or condensed phases, we desire a rotatable representation that is provably complete in the types and positions of atomic nuclei and roto-inversion equivariant with respect to the input point cloud. In this paper, we develop, train, and evaluate a new type of autoencoder, molecular O(3) encoding net (Mo3ENet), for multi-type point clouds, for which we propose a new reconstruction loss, capitalizing on a Gaussian mixture representation of the input and output point clouds. Mo3ENet is end-to-end equivariant, meaning the learned representation can be manipulated on O(3), a practical bonus. An appropriately trained Mo3ENet latent space comprises a universal embedding for scalar and vector molecule property prediction tasks, as well as other downstream tasks incorporating the 3D molecular pose, and we demonstrate its fitness on several such tasks.
Scaling-laws for Large Time-series Models
Venue: arXiv cs.LG 2025
Year: 2025

Scaling laws for large language models (LLMs) have provided useful guidance in training ever larger models for predictable performance gains. Time series forecasting shares a similar sequential structure to language, and is amenable to large-scale transformer architectures. Here we show that foundational decoder-only time series transformer models exhibit analogous scaling-behavior to LLMs, with architectural details (aspect ratio and number of heads) having a minimal effect over broad ranges. We assemble a large corpus of heterogenous time series data on which to train, and establish for the first time power-law scaling with parameter count, dataset size, and training compute, spanning five orders of magnitude.
Rehearsal-free Federated Domain-incremental Learning
Venue: arXiv cs.LG 2025
Year: 2025

We introduce a rehearsal-free federated domain incremental learning framework, RefFiL, based on a global prompt-sharing paradigm to alleviate catastrophic forgetting challenges in federated domain-incremental learning, where unseen domains are continually learned. Typical methods for mitigating forgetting, such as the use of additional datasets and the retention of private data from earlier tasks, are not viable in federated learning (FL) due to devices' limited resources. Our method, RefFiL, addresses this by learning domain-invariant knowledge and incorporating various domain-specific prompts from the domains represented by different FL participants. A key feature of RefFiL is the generation of local fine-grained prompts by our domain adaptive prompt generator, which effectively learns from local domain knowledge while maintaining distinctive boundaries on a global scale. We also introduce a domain-specific prompt contrastive learning loss that differentiates between locally generated prompts and those from other domains, enhancing RefFiL's precision and effectiveness. Compared to existing methods, RefFiL significantly alleviates catastrophic forgetting without requiring extra memory space, making it ideal for privacy-sensitive and resource-constrained devices.
DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis
Venue: arXiv cs.LG 2025
Year: 2025

Traditional computer-aided synthesis planning (CASP) methods rely on iterative single-step predictions, leading to exponential search space growth that limits efficiency and scalability. We introduce a series of transformer-based models, that leverage a mixture of experts approach to directly generate multistep synthetic routes as a single string, conditionally predicting each transformation based on all preceding ones. Our DMS Explorer XL model, which requires only target compounds as input, outperforms state-of-the-art methods on the PaRoutes dataset with 1.9x and 3.1x improvements in Top-1 accuracy on the n$_1$ and n$_5$ test sets, respectively. Providing additional information, such as the desired number of steps and starting materials, enables both a reduction in model size and an increase in accuracy, highlighting the benefits of incorporating more constraints into the prediction process. The top-performing DMS-Flex (Duo) model scores 25-50% higher on Top-1 and Top-10 accuracies for both n$_1$ and n$_5$ sets. Additionally, our models successfully predict routes for FDA-approved drugs not included in the training data, demonstrating strong generalization capabilities. While the limited diversity of the training set may affect performance on less common reaction types, our multistep-first approach presents a promising direction towards fully automated retrosynthetic planning.
Nondeterministic Causal Models
Venue: arXiv cs.AI 2025
Year: 2025

I generalize acyclic deterministic structural causal models to the nondeterministic case and argue that this offers an improved semantics for counterfactuals. The standard, deterministic, semantics developed by Halpern (and based on the initial proposal of Galles & Pearl) assumes that for each assignment of values to parent variables there is a unique assignment to their child variable, and it assumes that the actual world (an assignment of values to all variables of a model) specifies a unique counterfactual world for each intervention. Both assumptions are unrealistic, and therefore I drop both of them in my proposal. I do so by allowing multi-valued functions in the structural equations. In addition, I adjust the semantics so that the solutions to the equations that obtained in the actual world are preserved in any counterfactual world. I provide a sound and complete axiomatization of the resulting logic and compare it to the standard one by Halpern and to more recent proposals that are closer to mine. Finally, I extend these models to the probabilistic case and show that they open up the way to identifying counterfactuals even in Causal Bayesian Networks.
A finite time analysis of distributed Q-learning
Venue: arXiv cs.AI 2025
Year: 2025

Multi-agent reinforcement learning (MARL) has witnessed a remarkable surge in interest, fueled by the empirical success achieved in applications of single-agent reinforcement learning (RL). In this study, we consider a distributed Q-learning scenario, wherein a number of agents cooperatively solve a sequential decision making problem without access to the central reward function which is an average of the local rewards. In particular, we study finite-time analysis of a distributed Q-learning algorithm, and provide a new sample complexity result of $\tilde{\mathcal{O}}\left( \min\left\{\frac{1}{ε^2}\frac{t_{\text{mix}}}{(1-γ)^6 d_{\min}^4 } ,\frac{1}ε\frac{\sqrt{|\gS||\gA|}}{(1-σ_2(\boldsymbol{W}))(1-γ)^4 d_{\min}^3} \right\}\right)$ under tabular lookup
Automatic Differentiation is Essential in Training Neural Networks for Solving Differential Equations
Venue: arXiv cs.LG 2025
Year: 2025

Neural network-based approaches have recently shown significant promise in solving partial differential equations (PDEs) in science and engineering, especially in scenarios featuring complex domains or incorporation of empirical data. One advantage of the neural network methods for PDEs lies in its automatic differentiation (AD), which necessitates only the sample points themselves, unlike traditional finite difference (FD) approximations that require nearby local points to compute derivatives. In this paper, we quantitatively demonstrate the advantage of AD in training neural networks. The concept of truncated entropy is introduced to characterize the training property. Specifically, through comprehensive experimental and theoretical analyses conducted on random feature models and two-layer neural networks, we discover that the defined truncated entropy serves as a reliable metric for quantifying the residual loss of random feature models and the training speed of neural networks for both AD and FD methods. Our experimental and theoretical analyses demonstrate that, from a training perspective, AD outperforms FD in solving PDEs.
Imagery as Inquiry: Exploring A Multimodal Dataset for Conversational Recommendation
Venue: arXiv cs.CV 2025
Year: 2025

We introduce a multimodal dataset where users express preferences through images. These images encompass a broad spectrum of visual expressions ranging from landscapes to artistic depictions. Users request recommendations for books or music that evoke similar feelings to those captured in the images, and recommendations are endorsed by the community through upvotes. This dataset supports two recommendation tasks: title generation and multiple-choice selection. Our experiments with large foundation models reveal their limitations in these tasks. Particularly, vision-language models show no significant advantage over language-only counterparts that use descriptions, which we hypothesize is due to underutilized visual capabilities. To better harness these abilities, we propose the chain-of-imagery prompting, which results in notable improvements. We release our code and datasets.
Exploring and Evaluating Real-world CXL: Use Cases and System Adoption
Venue: arXiv cs.PF 2025
Year: 2025

Compute eXpress Link (CXL) is emerging as a promising memory interface technology. However, its performance characteristics remain largely unclear due to the limited availability of production hardware. Key questions include: What are the use cases for the CXL memory? What are the impacts of the CXL memory on application performance? How to use the CXL memory in combination with existing memory components? In this work, we study the performance of three genuine CXL memory-expansion cards from different vendors. We characterize the basic performance of the CXL memory, study how HPC applications and large language models (LLM) can benefit from the CXL memory, and study the interplay between memory tiering and page interleaving. We also propose a novel data object-level interleaving policy to match the interleaving policy with memory access patterns. Our findings reveal the challenges and opportunities of using the CXL memory.
Let's Fuse Step by Step: A Generative Fusion Decoding Algorithm with LLMs for Robust and Instruction-Aware ASR and OCR
Venue: arXiv cs.CL 2025
Year: 2025

We propose "Generative Fusion Decoding" (GFD), a novel shallow fusion framework designed to integrate large language models (LLMs) into cross-modal text recognition systems for automatic speech recognition (ASR) and optical character recognition (OCR). We derive the necessary formulations to enable GFD to operate across mismatched token spaces of different models by calculating likelihood at the byte level, thereby enabling seamless fusion and synchronous progression during the decoding process. GFD is plug-and-play by design, making it readily compatible with various auto-regressive models without the need for any re-training. GFD proves effective for general ASR and OCR tasks through intermediate and frequent interactions with LLMs, surpassing cascaded methods in English and Mandarin benchmarks. In addition, GFD transfers in-context learning abilities of LLMs and allows for adaptive ASR in instruction-aware and long-context settings, yielding significant WER reductions of up to 17.7\%.
Modeling Edge-Specific Node Features through Co-Representation Neural Hypergraph Diffusion
Venue: arXiv cs.LG 2025
Year: 2025

Hypergraphs are widely being employed to represent complex higher-order relations in real-world applications. Most existing research on hypergraph learning focuses on node-level or edge-level tasks. A practically relevant and more challenging task, edge-dependent node classification (ENC), is still under-explored. In ENC, a node can have different labels across different hyperedges, which requires the modeling of node features unique to each hyperedge. The state-of-the-art ENC solution, WHATsNet, only outputs single node and edge representations, leading to the limitations of \textbf{entangled edge-specific features} and \textbf{non-adaptive representation sizes} when applied to ENC. Additionally, WHATsNet suffers from the common \textbf{oversmoothing issue} in most HGNNs. To address these limitations, we propose \textbf{CoNHD}, a novel HGNN architecture specifically designed to model edge-specific features for ENC. Instead of learning separate representations for nodes and edges, CoNHD reformulates within-edge and within-node interactions as a hypergraph diffusion process over node-edge co-representations. We develop a neural implementation of the proposed diffusion process, leveraging equivariant networks as diffusion operators to effectively learn the diffusion dynamics from data. Extensive experiments demonstrate that CoNHD achieves the best performance across all benchmark ENC datasets and several downstream tasks without sacrificing efficiency. Our implementation is available at https://github.com/zhengyijia/CoNHD.
MagicDrive3D: Controllable 3D Generation for Any-View Rendering in Street Scenes
Venue: arXiv cs.CV 2025
Year: 2025

Controllable generative models for images and videos have seen significant success, yet 3D scene generation, especially in unbounded scenarios like autonomous driving, remains underdeveloped. Existing methods lack flexible controllability and often rely on dense view data collection in controlled environments, limiting their generalizability across common datasets (e.g., nuScenes). In this paper, we introduce MagicDrive3D, a novel framework for controllable 3D street scene generation that combines video-based view synthesis with 3D representation (3DGS) generation. It supports multi-condition control, including road maps, 3D objects, and text descriptions. Unlike previous approaches that require 3D representation before training, MagicDrive3D first trains a multi-view video generation model to synthesize diverse street views. This method utilizes routinely collected autonomous driving data, reducing data acquisition challenges and enriching 3D scene generation. In the 3DGS generation step, we introduce Fault-Tolerant Gaussian Splatting to address minor errors and use monocular depth for better initialization, alongside appearance modeling to manage exposure discrepancies across viewpoints. Experiments show that MagicDrive3D generates diverse, high-quality 3D driving scenes, supports any-view rendering, and enhances downstream tasks like BEV segmentation, demonstrating its potential for autonomous driving simulation and beyond.
Global Behavior of Learning Dynamics in Zero-Sum Games with Memory Asymmetry
Venue: arXiv cs.GT 2025
Year: 2025

This study examines the global behavior of dynamics in learning in games between two players, X and Y. We consider the simplest situation for memory asymmetry between two players: X memorizes the other Y's previous action and uses reactive strategies, while Y has no memory. Although this memory complicates their learning dynamics, we characterize the global behavior of such complex dynamics by discovering and analyzing two novel quantities. One is an extended Kullback-Leibler divergence from the Nash equilibrium, a well-known conserved quantity from previous studies. The other is a family of Lyapunov functions of X's reactive strategy. One of the global behaviors we capture is that if X exploits Y, then their strategies converge to the Nash equilibrium. Another is that if Y's strategy is out of equilibrium, then X becomes more exploitative with time. Consequently, we suggest global convergence to the Nash equilibrium from both aspects of theory and experiment. This study provides a novel characterization of the global behavior in learning in games through a couple of indicators.
Cascade of phase transitions in the training of Energy-based models
Venue: arXiv cs.LG 2025
Year: 2025

In this paper, we investigate the feature encoding process in a prototypical energy-based generative model, the Restricted Boltzmann Machine (RBM). We start with an analytical investigation using simplified architectures and data structures, and end with numerical analysis of real trainings on real datasets. Our study tracks the evolution of the model's weight matrix through its singular value decomposition, revealing a series of phase transitions associated to a progressive learning of the principal modes of the empirical probability distribution. The model first learns the center of mass of the modes and then progressively resolve all modes through a cascade of phase transitions. We first describe this process analytically in a controlled setup that allows us to study analytically the training dynamics. We then validate our theoretical results by training the Bernoulli-Bernoulli RBM on real data sets. By using data sets of increasing dimension, we show that learning indeed leads to sharp phase transitions in the high-dimensional limit. Moreover, we propose and test a mean-field finite-size scaling hypothesis. This shows that the first phase transition is in the same universality class of the one we studied analytically, and which is reminiscent of the mean-field paramagnetic-to-ferromagnetic phase transition.
TerDiT: Ternary Diffusion Models with Transformers
Venue: arXiv cs.CV 2025
Year: 2025

Recent developments in large-scale pre-trained text-to-image diffusion models have significantly improved the generation of high-fidelity images, particularly with the emergence of diffusion transformer models (DiTs). Among diffusion models, diffusion transformers have demonstrated superior image-generation capabilities, boosting lower FID scores and higher scalability. However, deploying large-scale DiT models can be expensive due to their excessive parameter numbers. Although existing research has explored efficient deployment techniques for diffusion models, such as model quantization, there is still little work concerning DiT-based models. To tackle this research gap, we propose TerDiT, the first quantization-aware training (QAT) and efficient deployment scheme for extremely low-bit diffusion transformer models. We focus on the ternarization of DiT networks, with model sizes ranging from 600M to 4.2B, and image resolution from 256$\times$256 to 512$\times$512. Our work contributes to the exploration of efficient deployment of large-scale DiT models, demonstrating the feasibility of training extremely low-bit DiT models from scratch while maintaining competitive image generation capacities compared to full-precision models. Our code and pre-trained TerDiT checkpoints have been released at https://github.com/Lucky-Lance/TerDiT.
Mamba-R: Vision Mamba ALSO Needs Registers
Venue: arXiv cs.CV 2025
Year: 2025

Similar to Vision Transformers, this paper identifies artifacts also present within the feature maps of Vision Mamba. These artifacts, corresponding to high-norm tokens emerging in low-information background areas of images, appear much more severe in Vision Mamba -- they exist prevalently even with the tiny-sized model and activate extensively across background regions. To mitigate this issue, we follow the prior solution of introducing register tokens into Vision Mamba. To better cope with Mamba blocks' uni-directional inference paradigm, two key modifications are introduced: 1) evenly inserting registers throughout the input token sequence, and 2) recycling registers for final decision predictions. We term this new architecture Mamba-R. Qualitative observations suggest, compared to vanilla Vision Mamba, Mamba-R's feature maps appear cleaner and more focused on semantically meaningful regions. Quantitatively, Mamba-R attains stronger performance and scales better. For example, on the ImageNet benchmark, our base-size Mamba-R attains 83.0% accuracy, significantly outperforming Vim-B's 81.8%; furthermore, we provide the first successful scaling to the large model size (i.e., with 341M parameters), attaining a competitive accuracy of 83.6% (84.5% if finetuned with 384x384 inputs). Additional validation on the downstream semantic segmentation task also supports Mamba-R's efficacy. Code is available at https://github.com/wangf3014/Mamba-Reg.
Efficiently Training Deep-Learning Parametric Policies using Lagrangian Duality
Venue: arXiv cs.LG 2025
Year: 2025

Constrained Markov Decision Processes (CMDPs) are critical in many high-stakes applications, where decisions must optimize cumulative rewards while strictly adhering to complex nonlinear constraints. In domains such as power systems, finance, supply chains, and precision robotics, violating these constraints can result in significant financial or societal costs. Existing Reinforcement Learning (RL) methods often struggle with sample efficiency and effectiveness in finding feasible policies for highly and strictly constrained CMDPs, limiting their applicability in these environments. Stochastic dual dynamic programming is often used in practice on convex relaxations of the original problem, but they also encounter computational challenges and loss of optimality. This paper introduces a novel approach, Two-Stage Deep Decision Rules (TS-DDR), to efficiently train parametric actor policies using Lagrangian Duality. TS-DDR is a self-supervised learning algorithm that trains general decision rules (parametric policies) using stochastic gradient descent (SGD); its forward passes solve {\em deterministic} optimization problems to find feasible policies, and its backward passes leverage duality theory to train the parametric policy with closed-form gradients. TS-DDR inherits the flexibility and computational performance of deep learning methodologies to solve CMDP problems. Applied to the Long-Term Hydrothermal Dispatch (LTHD) problem using actual power system data from Bolivia, TS-DDR is shown to enhance solution quality and to reduce computation times by several orders of magnitude when compared to current state-of-the-art methods.