UniGenX: Unified Generation of Sequence and Structure with Autoregressive Diffusion

Unified generation of sequence and structure for scientific data (e.g., materials, molecules, proteins) is a critical task. Existing approaches primarily rely on either autoregressive sequence models or diffusion models, each offering distinct advantages and facing notable limitations. Autoregressive models, such as GPT, Llama, and Phi-4, have demonstrated remarkable success in natural language generation and have been extended to multimodal tasks (e.g., image, video, and audio) using advanced encoders like VQ-VAE to represent complex modalities as discrete sequences. However, their direct application to scientific domains is challenging due to the high precision requirements and the diverse nature of scientific data. On the other hand, diffusion models excel at generating high-dimensional scientific data, such as protein, molecule, and material structures, with remarkable accuracy. Yet, their inability to effectively model sequences limits their potential as general-purpose multimodal foundation models. To address these challenges, we propose UniGenX, a unified framework that combines autoregressive next-token prediction with conditional diffusion models. This integration leverages the strengths of autoregressive models to ease the training of conditional diffusion models, while diffusion-based generative heads enhance the precision of autoregressive predictions. We validate the effectiveness of UniGenX on material and small molecule generation tasks, achieving a significant leap in state-of-the-art performance for material crystal structure prediction and establishing new state-of-the-art results for small molecule structure prediction, de novo design, and conditional generation. Notably, UniGenX demonstrates significant improvements, especially in handling long sequences for complex structures, showcasing its efficacy as a versatile tool for scientific data generation.

Langevin Multiplicative Weights Update with Applications in Polynomial Portfolio Management

We consider nonconvex optimization problem over simplex, and more generally, a product of simplices. We provide an algorithm, Langevin Multiplicative Weights Update (LMWU) for solving global optimization problems by adding a noise scaling with the non-Euclidean geometry in the simplex. Non-convex optimization has been extensively studied by machine learning community due to its application in various scenarios such as neural network approximation and finding Nash equilibrium. Despite recent progresses on provable guarantee of escaping and avoiding saddle point (convergence to local minima) and global convergence of Langevin gradient based method without constraints, the global optimization with constraints is less studied. We show that LMWU algorithm is provably convergent to interior global minima with a non-asymptotic convergence analysis. We verify the efficiency of the proposed algorithm in real data set from polynomial portfolio management, where optimization of a highly non-linear objective function plays a crucial role.

Logic-RL: Unleashing LLM Reasoning with Rule-Based Reinforcement Learning

Inspired by the success of DeepSeek-R1, we explore the potential of rule-based reinforcement learning (RL) in large reasoning models. To analyze reasoning dynamics, we use synthetic logic puzzles as training data due to their controllable complexity and straightforward answer verification. We make some key technical contributions that lead to effective and stable RL training: a system prompt that emphasizes the thinking and answering process, a stringent format reward function that penalizes outputs for taking shortcuts, and a straightforward training recipe that achieves stable convergence. Our 7B model develops advanced reasoning skills-such as reflection, verification, and summarization-that are absent from the logic corpus. Remarkably, after training on just 5K logic problems, it demonstrates generalization abilities to the challenging math benchmarks AIME and AMC.

NatureLM: Deciphering the Language of Nature for Scientific Discovery

Foundation models have revolutionized natural language processing and artificial intelligence, significantly enhancing how machines comprehend and generate human languages. Inspired by the success of these foundation models, researchers have developed foundation models for individual scientific domains, including small molecules, materials, proteins, DNA, and RNA. However, these models are typically trained in isolation, lacking the ability to integrate across different scientific domains. Recognizing that entities within these domains can all be represented as sequences, which together form the "language of nature", we introduce Nature Language Model (briefly, NatureLM), a sequence-based science foundation model designed for scientific discovery. Pre-trained with data from multiple scientific domains, NatureLM offers a unified, versatile model that enables various applications including: (i) generating and optimizing small molecules, proteins, RNA, and materials using text instructions; (ii) cross-domain generation/design, such as protein-to-molecule and protein-to-RNA generation; and (iii) achieving state-of-the-art performance in tasks like SMILES-to-IUPAC translation and retrosynthesis on USPTO-50k. NatureLM offers a promising generalist approach for various scientific tasks, including drug discovery (hit generation/optimization, ADMET optimization, synthesis), novel material design, and the development of therapeutic proteins or nucleotides. We have developed NatureLM models in different sizes (1 billion, 8 billion, and 46.7 billion parameters) and observed a clear improvement in performance as the model size increases.

Learning Flow Fields in Attention for Controllable Person Image Generation

Controllable person image generation aims to generate a person image conditioned on reference images, allowing precise control over the person's appearance or pose. However, prior methods often distort fine-grained textural details from the reference image, despite achieving high overall image quality. We attribute these distortions to inadequate attention to corresponding regions in the reference image. To address this, we thereby propose learning flow fields in attention (Leffa), which explicitly guides the target query to attend to the correct reference key in the attention layer during training. Specifically, it is realized via a regularization loss on top of the attention map within a diffusion-based baseline. Our extensive experiments show that Leffa achieves state-of-the-art performance in controlling appearance (virtual try-on) and pose (pose transfer), significantly reducing fine-grained detail distortion while maintaining high image quality. Additionally, we show that our loss is model-agnostic and can be used to improve the performance of other diffusion models.

Lookahead Counterfactual Fairness

As machine learning (ML) algorithms are used in applications that involve humans, concerns have arisen that these algorithms may be biased against certain social groups. \textit{Counterfactual fairness} (CF) is a fairness notion proposed in Kusner et al. (2017) that measures the unfairness of ML predictions; it requires that the prediction perceived by an individual in the real world has the same marginal distribution as it would be in a counterfactual world, in which the individual belongs to a different group. Although CF ensures fair ML predictions, it fails to consider the downstream effects of ML predictions on individuals. Since humans are strategic and often adapt their behaviors in response to the ML system, predictions that satisfy CF may not lead to a fair future outcome for the individuals. In this paper, we introduce \textit{lookahead counterfactual fairness} (LCF), a fairness notion accounting for the downstream effects of ML models which requires the individual \textit{future status} to be counterfactually fair. We theoretically identify conditions under which LCF can be satisfied and propose an algorithm based on the theorems. We also extend the concept to path-dependent fairness. Experiments on both synthetic and real data validate the proposed method.

BackdoorMBTI: A Backdoor Learning Multimodal Benchmark Tool Kit for Backdoor Defense Evaluation

We introduce BackdoorMBTI, the first backdoor learning toolkit and benchmark designed for multimodal evaluation across three representative modalities from eleven commonly used datasets. BackdoorMBTI provides a systematic backdoor learning pipeline, encompassing data processing, data poisoning, backdoor training, and evaluation. The generated poison datasets and backdoor models enable detailed evaluation of backdoor defense methods. Given the diversity of modalities, BackdoorMBTI facilitates systematic evaluation across different data types. Furthermore, BackdoorMBTI offers a standardized approach to handling practical factors in backdoor learning, such as issues related to data quality and erroneous labels. We anticipate that BackdoorMBTI will expedite future research in backdoor defense methods within a multimodal context. Code is available at https://anonymous.4open.science/r/BackdoorMBTI-D6A1/README.md.

Deep Active Learning in the Open World

Machine learning models deployed in open-world scenarios often encounter unfamiliar conditions and perform poorly in unanticipated situations. As AI systems advance and find application in safety-critical domains, effectively handling out-of-distribution (OOD) data is crucial to building open-world learning systems. In this work, we introduce ALOE, a novel active learning algorithm for open-world environments designed to enhance model adaptation by incorporating new OOD classes via a two-stage approach. First, diversity sampling selects a representative set of examples, followed by energy-based OOD detection to prioritize likely unknown classes for annotation. This strategy accelerates class discovery and learning, even under constrained annotation budgets. Evaluations on three long-tailed image classification benchmarks demonstrate that ALOE outperforms traditional active learning baselines, effectively expanding known categories while balancing annotation cost. Our findings reveal a crucial tradeoff between enhancing known-class performance and discovering new classes, setting the stage for future advancements in open-world machine learning.

Adaptive Caching for Faster Video Generation with Diffusion Transformers

Generating temporally-consistent high-fidelity videos can be computationally expensive, especially over longer temporal spans. More-recent Diffusion Transformers (DiTs) -- despite making significant headway in this context -- have only heightened such challenges as they rely on larger models and heavier attention mechanisms, resulting in slower inference speeds. In this paper, we introduce a training-free method to accelerate video DiTs, termed Adaptive Caching (AdaCache), which is motivated by the fact that "not all videos are created equal": meaning, some videos require fewer denoising steps to attain a reasonable quality than others. Building on this, we not only cache computations through the diffusion process, but also devise a caching schedule tailored to each video generation, maximizing the quality-latency trade-off. We further introduce a Motion Regularization (MoReg) scheme to utilize video information within AdaCache, essentially controlling the compute allocation based on motion content. Altogether, our plug-and-play contributions grant significant inference speedups (e.g. up to 4.7x on Open-Sora 720p - 2s video generation) without sacrificing the generation quality, across multiple video DiT baselines.

ProFL: Performative Robust Optimal Federated Learning

Performative prediction (PP) is a framework that captures distribution shifts that occur during the training of machine learning models due to their deployment. As the trained model is used, its generated data could cause the model to evolve, leading to deviations from the original data distribution. The impact of such model-induced distribution shifts in the federated learning (FL) setup remains unexplored despite being increasingly likely to transpire in real-life use cases. Although Jin et al. (2024) recently extended PP to FL in a straightforward manner, the resulting model only converges to a performative stable point, which may be far from optimal. The methods in Izzo et al. (2021); Miller et al. (2021) can find a performative optimal point in centralized settings, but they require the performative risk to be convex and the training data to be noiseless, assumptions often violated in realistic FL systems. This paper overcomes all of these shortcomings and proposes Performative robust optimal Federated Learning (ProFL), an algorithm that finds performative optimal points in FL from noisy and contaminated data. We present the convergence analysis under the Polyak-Lojasiewicz condition, which applies to non-convex objectives. Extensive experiments on multiple datasets validate our proposed algorithms' efficiency.