论文检索

Deep Learning · Generative Models and Autoencoders

Sean McLeish, John Kirchenbauer, David Miller, Siddharth Singh, Abhinav Bhatele, Micah Goldblum, Ashwinee Panda, Tom Goldstein

Scaling laws are typically fit using a family of models with a narrow range of frozen hyperparameter choices. In this work we study scaling laws using multiple architectural shapes and hyperparameter choices, highlighting their impact on resulting prescriptions. As a primary artifact of our research, we release the Gemstones: an open-source scaling law dataset, consisting of over 4000 checkpoints from transformers with up to 2 billion parameters and diverse architectural shapes; including ablations over learning rate and cooldown. Our checkpoints enable more complex studies of scaling, such as analyzing the relationship between width and depth. By examining our model suite, we find that the prescriptions of scaling laws can be highly sensitive to the experimental design process and the specific model checkpoints used during fitting.

Deep Learning · Generative Models and Autoencoders

Amitay Sicherman, Kira Radinsky

Predicting interactions between biochemical entities is a core challenge in drug discovery and systems biology, often hindered by limited data and poor generalization to unseen entities. Traditional discriminative models frequently underperform in such settings. We propose BioCG (Biochemical Constrained Generation), a novel framework that reformulates interaction prediction as a constrained sequence generation task. BioCG encodes target entities as unique discrete sequences via Iterative Residual Vector Quantization (I-RVQ) and trains a generative model to produce the sequence of an interacting partner given a query entity. A trie-guided constrained decoding mechanism, built from a catalog of valid target sequences, concentrates the model's learning on the critical distinctions between valid biochemical options, ensuring all outputs correspond to an entity within the pre-defined target catalog. An information-weighted training objective further focuses learning on the most critical decision points. BioCG achieves state-of-the-art (SOTA) performance across diverse tasks, Drug-Target Interaction (DTI), Drug-Drug Interaction (DDI), and Enzyme-Reaction Prediction, especially in data-scarce and cold-start conditions. On the BioSNAP DTI benchmark, for example, BioCG attains an AUC of 89.31\% on unseen proteins, representing a 14.3 percentage point gain over prior SOTA. By directly generating interacting partners from a known biochemical space, BioCG provides a robust and data-efficient solution for in-silico biochemical discovery.

Computer Vision · Vision Models & Multimodal

Jinheng Xie, Zhenheng Yang, Mike Zheng Shou

This paper presents improved native unified multimodal models, \emph{i.e.,} Show-o2, that leverage autoregressive modeling and flow matching. Built upon a 3D causal variational autoencoder space, unified visual representations are constructed through a dual-path of spatial (-temporal) fusion, enabling scalability across image and video modalities while ensuring effective multimodal understanding and generation. Based on a language model, autoregressive modeling and flow matching are natively applied to the language head and flow head, respectively, to facilitate text token prediction and image/video generation. A two-stage training recipe is designed to effectively learn and scale to larger models. The resulting Show-o2 models demonstrate versatility in handling a wide range of multimodal understanding and generation tasks across diverse modalities, including text, images, and videos. Code and models are released at https://github.com/showlab/Show-o.

Deep Learning · Generative Models and Autoencoders

Yangtian Zhang, Sizhuang He, Daniel Levine, Lawrence Zhao, David Zhang, Syed Rizvi, Shiyang Zhang, Emanuele Zappala, Rex Ying, David van Dijk

Discrete diffusion models offer a flexible, controllable approach to structured sequence generation, yet they still lag behind causal language models in expressive power. A key limitation lies in their reliance on the Markovian assumption, which restricts each step to condition only on the current state, leading to potential uncorrectable error accumulation. In this paper, We introduce CaDDi, a discrete diffusion model that conditions on the entire generative trajectory, thereby lifting the Markov constraint and allowing the model to revisit and improve past states. By unifying sequential (causal) and temporal (diffusion) reasoning in a single non‑Markovian transformer, CaDDi also treats standard causal language models as a special case and permits the direct reuse of pretrained LLM weights with no architectural changes. Empirically, CaDDi outperforms state‑of‑the‑art discrete diffusion baselines on natural‑language benchmarks, substantially narrowing the remaining gap to large autoregressive transformers.

Deep Learning · Generative Models and Autoencoders

Yibo Wang, Hai-Long Sun, Guangda Huzhang, Qingguo Chen, Zhao Xu, Weihua Luo, Kaifu Zhang, Lijun Zhang

Recently, self-play fine-tuning (SPIN) has been proposed to adapt large language models to downstream applications with scarce expert-annotated data, by iteratively generating synthetic responses from the model itself. However, SPIN is designed to optimize the current reward advantages of annotated responses over synthetic responses at hand, which may gradually vanish during iterations, leading to \textit{unstable optimization}. Moreover, the utilization of reference policy induces a \textit{misalignment} issue between the reward formulation for training and the metric for generation. To address these limitations, we propose a novel \textbf{T}riplet-based \textbf{S}elf-\textbf{P}lay f\textbf{I}ne-tu\textbf{N}ing (TSPIN) method that integrates two key designs. First, beyond current advantages, TSPIN additionally incorporates historical advantages between iteratively generated responses and proto-synthetic responses produced by the initial policy. Even if the current advantages diminish, historical advantages remain effective, stabilizing the overall optimization. Second, TSPIN introduces the entropy constraint into the self-play framework, which is theoretically justified to support reference-free fine-tuning, eliminating the training-generation discrepancy. Empirical results on various tasks demonstrate not only the superior performance of TSPIN over SPIN, but also its stable evolution during iterations. Remarkably, compared to supervised fine-tuning, TSPIN achieves comparable or even better performance with only $25\\%$ samples, highlighting its effectiveness when faced with scarce annotated data.

Applications · Genetics, Cell Biology, etc

Nic Fishman, Gokul Gowri, Peng Yin, Jonathan Gootenberg, Omar Abudayyeh

Many real-world problems require reasoning across multiple scales, demanding models which operate not on single data points, but on entire distributions. We introduce generative distribution embeddings (GDE), a framework that lifts autoencoders to the space of distributions. In GDEs, an encoder acts on sets of samples, and the decoder is replaced by a generator which aims to match the input distribution. This framework enables learning representations of distributions by coupling conditional generative models with encoder networks which satisfy a criterion we call distributional invariance. We show that GDEs learn predictive sufficient statistics embedded in the Wasserstein space, such that latent GDE distances approximately recover the $W_2$ distance, and latent interpolation approximately recovers optimal transport trajectories for Gaussian and Gaussian mixture distributions. We systematically benchmark GDEs against existing approaches on synthetic datasets, demonstrating consistently stronger performance. We then apply GDEs to six key problems in computational biology: learning donor-level representations from single-nuclei RNA sequencing data (6M cells), capturing clonal dynamics in lineage-traced RNA sequencing data (150K cells), predicting perturbation effects on transcriptomes (1M cells), predicting perturbation effects on cellular phenotypes (20M single-cell images), designing synthetic yeast promoters (34M sequences), and spatiotemporal modeling of viral protein sequences (1M sequences).

Deep Learning · Generative Models and Autoencoders

Alexander Lobashev, Maria Larchenko, Dmitry Guskov

We propose SW-Guidance, a training-free approach for image generation conditioned on the color distribution of a reference image. While it is possible to generate an image with fixed colors by first creating an image from a text prompt and then applying a color style transfer method, this approach often results in semantically meaningless colors in the generated image. Our method solves this problem by modifying the sampling process of a diffusion model to incorporate the differentiable Sliced 1-Wasserstein distance between the color distribution of the generated image and the reference palette. Our method outperforms state-of-the-art techniques for color-conditional generation in terms of color similarity to the reference, producing images that not only match the reference colors but also maintain semantic coherence with the original text prompt. Our source code is available at https://github.com/alobashev/sw-guidance.

Deep Learning · Generative Models and Autoencoders

Tianyu Fu, Yi Ge, Yichen You, Enshu Liu, Zhihang Yuan, Guohao Dai, Shengen Yan, Huazhong Yang, Yu Wang

Large Language Models (LLMs) achieve impressive reasoning capabilities at the cost of substantial inference overhead, posing substantial deployment challenges. Although distilled Small Language Models (SLMs) significantly enhance efficiency, their performance suffers as they fail to follow LLMs' reasoning paths. Luckily, we reveal that only a small fraction of tokens genuinely diverge reasoning paths between LLMs and SLMs. Most generated tokens are either identical or exhibit neutral differences, such as minor variations in abbreviations or expressions. Leveraging this insight, we introduce **Roads to Rome (R2R)**, a neural token router that selectively utilizes LLMs only for these critical, path-divergent tokens, while leaving the majority of token generation to the SLM. We also develop an automatic data generation pipeline that identifies divergent tokens and generates token-level routing labels to train the lightweight router. We apply R2R to combine R1-1.5B and R1-32B models from the DeepSeek family, and evaluate on challenging math, coding, and QA benchmarks. With an average activated parameter size of 5.6B, R2R surpasses the average accuracy of R1-7B by 1.6×, outperforming even the R1-14B model. Compared to R1-32B, it delivers a 2.8× wall-clock speedup with comparable performance, advancing the Pareto frontier of test-time scaling efficiency.

Deep Learning · Generative Models and Autoencoders

Samuel Lavoie, Michael Noukhovitch, Aaron Courville

We argue that diffusion models' success in modeling complex distributions is, for the most part, coming from their conditioning. This paper investigates the representation used to condition diffusion models from the perspective that ideal representations should improve modeling the data distribution, be easy to generate, and be compositional to allow generalizing outside the training distribution. We introduce Discrete Latent Code (DLC), an image representation derived from Simplicial Embeddings trained with a self-supervised learning objective. DLCs are sequences of discrete tokens, as opposed to the standard continuous image embeddings. They are easy to generate and their compositionality enables sampling of novel images beyond the training distribution. Diffusion models trained with DLCs improve generation fidelity, establishing a new state-of-the-art for unconditional image generation on ImageNet. Additionally, we show that composing DLCs allows the image generator to produce interesting out-of-distribution samples that coherently combine the semantics of images in diverse ways. Finally, we showcase how DLCs can enable text-to-image generation by leveraging large-scale pretrained language models. Using only 9M image-caption pairs, we efficiently finetune a text diffusion model to generate novel DLCs that produces samples outside of the data distribution used to train the image generator.

Applications · Everything Else

Da Ma, Gonghu Shang, Zhi Chen, Libo Qin, Yijie LUO, Hongshen Xu, Lei Pan, Shuai Fan, Kai Yu, Lu Chen

Instruction tuning improves the ability of large language models (LLMs) to follow diverse human instructions, but achieving strong performance on specific target tasks remains challenging. A critical bottleneck is selecting the most relevant data to maximize task-specific performance. Existing data selection approaches include unstable influence-based methods and more stable distribution alignment methods, the latter of which critically rely on the underlying sample representation. In practice, most distribution alignment methods, from shallow features (e.g., BM25) to neural embeddings (e.g., BGE, LLM2Vec), may fail to capture how the model internally processes samples. To bridge this gap, we adopt a model-centric strategy in which each sample is represented by its neuronal activation pattern in the model, directly reflecting internal computation. However, directly using raw neuron activations leads to spurious similarity between unrelated samples due to neuron polysemanticity, where a single neuron may respond to multiple, unrelated concepts. To address this, we employ sparse autoencoders to disentangle polysemantic activations into sparse, monosemantic representations, and introduce a dedicated similarity metric for this space to better identify task-relevant data. Comprehensive experiments across multiple instruction datasets, models, tasks, and selection ratios show that our approach consistently outperforms existing data selection baselines in both stability and task-specific performance.

Deep Learning · Generative Models and Autoencoders

Luca Eyring, Shyamgopal Karthik, Alexey Dosovitskiy, Nataniel Ruiz, Zeynep Akata

The new paradigm of test-time scaling has yielded remarkable breakthroughs in Large Language Models (LLMs) (e.g. reasoning models) and in generative vision models, allowing models to allocate additional computation during inference to effectively tackle increasingly complex problems. Despite the improvements of this approach, an important limitation emerges: the substantial increase in computation time makes the process slow and impractical for many applications. Given the success of this paradigm and its growing usage, we seek to preserve its benefits while eschewing the inference overhead. In this work we propose one solution to the critical problem of integrating test-time scaling knowledge into a model during post-training. Specifically, we replace reward guided test-time noise optimization in diffusion models with a Noise Hypernetwork that modulates initial input noise. We propose a theoretically grounded framework for learning this reward-tilted distribution for distilled generators, through a tractable noise-space objective that maintains fidelity to the base model while optimizing for desired characteristics. We show that our approach recovers a substantial portion of the quality gains from explicit test-time optimization at a fraction of the computational cost.

General Machine Learning · Representation Learning

Ruimeng Liu, Xin Zou, Chang Tang, Xiao Zheng, Xingchen Hu, Kun Sun, Xinwang Liu

Existing multi-view clustering methods employ various strategies to address data-level sparsity and view-level dynamic fusion. However, we identify a critical yet overlooked issue: varying sparsity across views. Cross-view sparsity variations lead to encoding discrepancies, heightening sample-level semantic heterogeneity and making view-level dynamic weighting inappropriate. To tackle these challenges, we propose Adaptive Sparse Autoencoders for Multi-View Clustering (SparseMVC), a framework with three key modules. Initially, the sparse autoencoder probes the sparsity of each view and adaptively adjusts encoding formats via an entropy-matching loss term, mitigating cross-view inconsistencies. Subsequently, the correlation-informed sample reweighting module employs attention mechanisms to assign weights by capturing correlations between early-fused global and view-specific features, reducing encoding discrepancies and balancing contributions. Furthermore, the cross-view distribution alignment module aligns feature distributions during the late fusion stage, accommodating datasets with an arbitrary number of views. Extensive experiments demonstrate that SparseMVC achieves state-of-the-art clustering performance. Our framework advances the field by extending sparsity handling from the data-level to view-level and mitigating the adverse effects of encoding discrepancies through sample-level dynamic weighting. The source code is publicly available at https://github.com/cleste-pome/SparseMVC.

Deep Learning · Generative Models and Autoencoders

Shen Nie, Fengqi Zhu, Zebin You, Xiaolu Zhang, Jingyang Ou, Jun Hu, Jun Zhou, Yankai Lin, Ji-Rong Wen, Chongxuan LI

The capabilities of large language models (LLMs) are widely regarded as relying on autoregressive models (ARMs). We challenge this notion by introducing *LLaDA*, a diffusion model trained from scratch under the pre-training and supervised fine-tuning (SFT) paradigm. LLaDA employs a forward data masking process and a reverse generation process, parameterized by a Transformer to predict masked tokens. It provides a principled generative approach for probabilistic inference by optimizing a likelihood lower bound. Across extensive benchmarks on general tasks, math, code, and so on, LLaDA demonstrates strong *scalability* and performs comparably to our self-constructed ARM baselines. Remarkably, LLaDA 8B is competitive with strong LLMs like LLaMA3 8B in *in-context learning* and, after SFT, exhibits impressive *instruction-following* abilities in case studies such as multi-turn dialogue. Moreover, LLaDA addresses the reversal curse, surpassing GPT-4o in a reversal poem completion task. Our findings show the promise of diffusion models for language modeling at scale and challenge the common assumption that core LLM capabilities discussed above inherently depend on ARMs. Project page and codes: \url{https://ml-gsai.github.io/LLaDA-demo/}.

David Chanin, James Wilken-Smith, Tomáš Dulka, Hardik Bhatnagar, Satvik Golechha, Joseph Bloom

Sparse Autoencoders (SAEs) aim to decompose the activation space of large language models (LLMs) into human-interpretable latent directions or features. As we increase the number of features in the SAE, hierarchical features tend to split into finer features (“math” may split into “algebra”, “geometry”, etc.), a phenomenon referred to as feature splitting. However, we show that sparse decomposition and splitting of hierarchical features is not robust. Specifically, we show that seemingly monosemantic features fail to fire where they should, and instead get “absorbed” into their children features. We coin this phenomenon feature absorption, and show that it is caused by optimizing for sparsity in SAEs whenever the underlying features form a hierarchy. We introduce a metric to detect absorption in SAEs, and validate our findings empirically on hundreds of LLM SAEs. Our investigation suggests that varying SAE sizes or sparsity is insufficient to solve this issue. We discuss the implications of feature absorption in SAEs and some potential approaches to solve the fundamental theoretical issues before SAEs can be used for interpreting LLMs robustly and at scale.

Ho Yin Au, Jie Chen, Junkun Jiang, Jingyu Xiang

Recent research on motion generation has shown significant progress in generating semantically aligned motion with singular semantics. However, when employing these models to create composite sequences containing multiple semantically generated motion clips, they often struggle to preserve the continuity of motion dynamics at the transition boundaries between clips, resulting in awkward transitions and abrupt artifacts. To address these challenges, we present Compositional Phase Diffusion, which leverages the Semantic Phase Diffusion Module (SPDM) and Transitional Phase Diffusion Module (TPDM) to progressively incorporate semantic guidance and phase details from adjacent motion clips into the diffusion process. Specifically, SPDM and TPDM operate within the latent motion frequency domain established by the pre-trained Action-Centric Motion Phase Autoencoder (ACT-PAE). This allows them to learn semantically important and transition-aware phase information from variable-length motion clips during training. Experimental results demonstrate the competitive performance of our proposed framework in generating compositional motion sequences that align semantically with the input conditions, while preserving phase transitional continuity between preceding and succeeding motion clips. Additionally, motion inbetweening task is made possible by keeping the phase parameter of the input motion sequences fixed throughout the diffusion process, showcasing the potential for extending the proposed framework to accommodate various application scenarios. Codes are available at https://github.com/asdryau/TransPhase.

Reinforcement Learning · Multi-agent

Benjamin Li, Shuyang Shi, Lucia Romero, Huao Li, Yaqi Xie, Woojun Kim, Stefanos Nikolaidis, Charles Lewis, Katia Sycara, Simon Stepputtis

Adaptation is the cornerstone of effective collaboration among heterogeneous team members. In human-agent teams, artificial agents need to adapt to their human partners in real time, as individuals often have unique preferences and policies that may change dynamically throughout interactions. This becomes particularly challenging in tasks with time pressure and complex strategic spaces, where identifying partner behaviors and selecting suitable responses is difficult. In this work, we introduce a strategy-conditioned cooperator framework that learns to represent, categorize, and adapt to a broad range of potential partner strategies in real-time. Our approach encodes strategies with a variational autoencoder to learn a latent strategy space from agent trajectory data, identifies distinct strategy types through clustering, and trains a cooperator agent conditioned on these clusters by generating partners of each strategy type. For online adaptation to novel partners, we leverage a fixed-share regret minimization algorithm that dynamically infers and adjusts the partner's strategy estimation during interaction. We evaluate our method in a modified version of the Overcooked domain, a complex collaborative cooking environment that requires effective coordination among two players with a diverse potential strategy space. Through these experiments and an online user study, we demonstrate that our proposed agent achieves state of the art performance compared to existing baselines when paired with novel human, and agent teammates.

Social Aspects · Accountability, Transparency and Interpretability

Praneet Suresh, Jack Stanley, Sonia Joseph, Luca Scimeca, Danilo Bzdok

As generative AI systems become competent and democratized in science, business, and government, deeper insight into their failure modes now poses an acute need. The occasional volatility in their behavior, such as the propensity of transformer models to hallucinate, impedes trust and adoption of emerging AI solutions in high-stakes areas. In the present work, we establish how and when hallucinations arise in pre-trained transformer models through concept representations captured by sparse autoencoders, under scenarios with experimentally controlled uncertainty in the input space. Our systematic experiments reveal that the number of semantic concepts used by the transformer model grows as the input information becomes increasingly unstructured. In the face of growing uncertainty in the input space, the transformer model becomes prone to activate coherent yet input-insensitive semantic features, leading to hallucinated output. At its extreme, for pure-noise inputs, we identify a wide variety of robustly triggered and meaningful concepts in the intermediate activations of pre-trained transformer models, whose functional integrity we confirm through targeted steering. We also show that hallucinations in the output of a transformer model can be reliably predicted from the concept patterns embedded in transformer layer activations. This collection of insights on transformer internal processing mechanics has immediate consequences for aligning AI models with human values, AI safety, opening the attack surface for potential adversarial attacks, and providing a basis for automatic quantification of a model’s hallucination risk.

Deep Learning · Generative Models and Autoencoders

Zhenghao Xu, Qin Lu, Qingru Zhang, Liang Qiu, Ilgee Hong, Changlong Yu, Wenlin Yao, Yao Liu, Haoming Jiang, Lihong Li 等

Reward model (RM) plays a pivotal role in reinforcement learning with human feedback (RLHF) for aligning large language models (LLMs). However, classical RMs trained on human preferences are vulnerable to reward hacking and generalize poorly to out-of-distribution (OOD) inputs. By contrast, strong LLM judges equipped with reasoning capabilities demonstrate superior generalization, even without additional training, but incur significantly higher inference costs, limiting their applicability in online RLHF. In this work, we propose an uncertainty-based routing framework that efficiently complements a fast RM with a strong but costly LLM judge. Our approach formulates advantage estimation in policy gradient (PG) methods as pairwise preference classification, enabling principled uncertainty quantification to guide routing. Uncertain pairs are forwarded to the LLM judge, while confident ones are evaluated by the RM. Experiments on RM benchmarks demonstrate that our uncertainty-based routing strategy significantly outperforms random judge calling at the same cost, and downstream alignment results showcase its effectiveness in improving online RLHF.

Deep Learning · Generative Models and Autoencoders

Byeonghu Na, Mina Kang, Jiseok Kwak, Minsang Park, Jiwoo Shin, SeJoon Jun, Gayoung Lee, Jin-Hwa Kim, Il-chul Moon

Text-to-image models have recently made significant advances in generating realistic and semantically coherent images, driven by advanced diffusion models and large-scale web-crawled datasets. However, these datasets often contain inappropriate or biased content, raising concerns about the generation of harmful outputs when provided with malicious text prompts. We propose Safe Text embedding Guidance (STG), a training-free approach to improve the safety of diffusion models by guiding the text embeddings during sampling. STG adjusts the text embeddings based on a safety function evaluated on the expected final denoised image, allowing the model to generate safer outputs without additional training. Theoretically, we show that STG aligns the underlying model distribution with safety constraints, thereby achieving safer outputs while minimally affecting generation quality. Experiments on various safety scenarios, including nudity, violence, and artist-style removal, show that STG consistently outperforms both training-based and training-free baselines in removing unsafe content while preserving the core semantic intent of input prompts. Our code is available at https://github.com/aailab-kaist/STG.

Deep Learning · Generative Models and Autoencoders

Claudio Fanconi, Mihaela van der Schaar

A challenge in human-AI decision-making is to balance three factors: the *correctness* of predictions, the *cost* of knowledge and reasoning complexity, and the confidence about whether to *abstain* from automated answers or escalate to human experts. In this work, we present a cascaded LLM decision framework that adaptively delegates tasks across multiple tiers of expertise -- a base model for initial candidate answers, a more capable and knowledgeable (but costlier) large model, and a human expert for when the model cascade abstains. Our method proceeds in two stages. First, a deferral policy determines whether to accept the base model’s answer or regenerate it with the large model based on the confidence score. Second, an abstention policy decides whether the cascade model response is sufficiently certain or requires human intervention. Moreover, to overcome static policies and accommodate changing task difficulty, we incorporate an online learning mechanism which uses human feedback. We demonstrate this approach to general question-answering (ARC-Easy, ARC-Challenge, and MMLU) and medical question-answering (MedQA and MedMCQA). Our results demonstrate that our cascaded strategy outperforms single-model baselines in most cases, achieving higher accuracy while reducing costs and providing a principled approach to handling abstentions.