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Deep Learning · Generative Models and Autoencoders

Meng Yu, Kun Zhan

Most existing graph diffusion models have significant bias problems. We observe that the forward diffusion’s maximum perturbation distribution in most models deviates from the standard Gaussian distribution, while reverse sampling consistently starts from a standard Gaussian distribution, which results in a reverse-starting bias. Together with the inherent exposure bias of diffusion models, this results in degraded generation quality. This paper proposes a comprehensive approach to mitigate both biases. To mitigate reverse-starting bias, we employ a newly designed Langevin sampling algorithm to align with the forward maximum perturbation distribution, establishing a new reverse-starting point. To address the exposure bias, we introduce a score correction mechanism based on a newly defined score difference. Our approach, which requires no network modifications, is validated across multiple models, datasets, and tasks, achieving state-of-the-art results.

Applications · Computer Vision

Yu-Ting Zhan, Cheng-Yuan Ho, He-Bi Yang, Yi-Hsin Chen, Jui Chiu Chiang, Yu-Lun Liu, Wen-Hsiao Peng

3D Gaussian Splatting (3DGS) has recently emerged as a promising 3D representation. Much research has been focused on reducing its storage requirements and memory footprint. However, the needs to compress and transmit the 3DGS representation to the remote side are overlooked. This new application calls for rate-distortion-optimized 3DGS compression. How to quantize and entropy encode sparse Gaussian primitives in the 3D space remains largely unexplored. Few early attempts resort to the hyperprior framework from learned image compression. But, they fail to utilize fully the inter and intra correlation inherent in Gaussian primitives. Built on ScaffoldGS, this work, termed CAT-3DGS, introduces a context-adaptive triplane approach to their rate-distortion-optimized coding. It features multi-scale triplanes, oriented according to the principal axes of Gaussian primitives in the 3D space, to capture their inter correlation (i.e. spatial correlation) for spatial autoregressive coding in the projected 2D planes. With these triplanes serving as the hyperprior, we further perform channel-wise autoregressive coding to leverage the intra correlation within each individual Gaussian primitive. Our CAT-3DGS incorporates a view frequency-aware masking mechanism. It actively skips from coding those Gaussian primitives that potentially have little impact on the rendering quality. When trained end-to-end to strike a good rate-distortion trade-off, our CAT-3DGS achieves the state-of-the-art compression performance on the commonly used real-world datasets.

Deep Learning · Self-Supervised Learning

Cheol Jun Cho, Nicholas Lee, Akshat Gupta, Dhruv Agarwal, Ethan Chen, Alan Black, Gopala Anumanchipalli

Syllables are compositional units of spoken language that efficiently structure human speech perception and production. However, current neural speech representations lack such structure, resulting in dense token sequences that are costly to process. To bridge this gap, we propose a new model, Sylber, that produces speech representations with clean and robust syllabic structure. Specifically, we propose a self-supervised learning (SSL) framework that bootstraps syllabic embeddings by distilling from its own initial unsupervised syllabic segmentation. This results in a highly structured representation of speech features, offering three key benefits: 1) a fast, linear-time syllable segmentation algorithm, 2) efficient syllabic tokenization with an average of 4.27 tokens per second, and 3) novel phonological units suited for efficient spoken language modeling. Our proposed segmentation method is highly robust and generalizes to out-of-domain data and unseen languages without any tuning. By training token-to-speech generative models, fully intelligible speech can be reconstructed from Sylber tokens with a significantly lower bitrate than baseline SSL tokens. This suggests that our model effectively compresses speech into a compact sequence of tokens with minimal information loss. Lastly, we demonstrate that categorical perception—a linguistic phenomenon in speech perception—emerges naturally in Sylber, making the embedding space more categorical and sparse than previous speech features and thus supporting the high efficiency of our tokenization. Together, we present a novel SSL approach for representing speech as syllables, with significant potential for efficient speech tokenization and spoken language modeling.

Ziyang Li, Saikat Dutta, Mayur Naik

Software is prone to security vulnerabilities. Program analysis tools to detect them have limited effectiveness in practice due to their reliance on human labeled specifications. Large language models (or LLMs) have shown impressive code generation capabilities but they cannot do complex reasoning over code to detect such vulnerabilities especially since this task requires whole-repository analysis. We propose IRIS, a neuro-symbolic approach that systematically combines LLMs with static analysis to perform whole-repository reasoning for security vulnerability detection. Specifically, IRIS leverages LLMs to infer taint specifications and perform contextual analysis, alleviating needs for human specifications and inspection. For evaluation, we curate a new dataset, CWE-Bench-Java, comprising 120 manually validated security vulnerabilities in real-world Java projects. A state-of-the-art static analysis tool CodeQL detects only 27 of these vulnerabilities whereas IRIS with GPT-4 detects 55 (+28) and improves upon CodeQL's average false discovery rate by 5% points.Furthermore, IRIS identifies 4 previously unknown vulnerabilities which cannot be found by existing tools. IRIS is available publicly at https://github.com/iris-sast/iris.

Deep Learning · Other Representation Learning

Giordano Cicchetti, Eleonora Grassucci, Luigi Sigillo, Danilo Comminiello

Human perception integrates multiple modalities—such as vision, hearing, and language—into a unified understanding of the surrounding reality. While recent multimodal models have achieved significant progress by aligning pairs of modalities via contrastive learning, their solutions are unsuitable when scaling to multiple modalities. These models typically align each modality to a designated anchor without ensuring the alignment of all modalities with each other, leading to suboptimal performance in tasks requiring a joint understanding of multiple modalities. In this paper, we structurally rethink the pairwise conventional approach to multimodal learning and we present the novel Gramian Representation Alignment Measure (GRAM), which overcomes the above-mentioned limitations. GRAM learns and then aligns $n$ modalities directly in the higher-dimensional space in which modality embeddings lie by minimizing the Gramian volume of the $k$-dimensional parallelotope spanned by the modality vectors, ensuring the geometric alignment of all modalities simultaneously. GRAM can replace cosine similarity in any downstream method, holding for 2 to $n$ modalities and providing more meaningful alignment with respect to previous similarity measures. The novel GRAM-based contrastive loss function enhances the alignment of multimodal models in the higher-dimensional embedding space, leading to new state-of-the-art performance in downstream tasks such as video-audio-text retrieval and audio-video classification.

Deep Learning · Self-Supervised Learning

Hongjun Wang, Sagar Vaze, Kai Han

Generalized Category Discovery (GCD) is a challenging task in which, given a partially labelled dataset, models must categorize all unlabelled instances, regardless of whether they come from labelled categories or from new ones. In this paper, we challenge a remaining assumption in this task: that all images share the same domain. Specifically, we introduce a new task and method to handle GCD when the unlabelled data also contains images from different domains to the labelled set. Our proposed `HiLo' networks extract High-level semantic and Low-level domain features, before minimizing the mutual information between the representations. Our intuition is that the clusterings based on domain information and semantic information should be independent. We further extend our method with a specialized domain augmentation tailored for the GCD task, as well as a curriculum learning approach. Finally, we construct a benchmark from corrupted fine-grained datasets as well as a large-scale evaluation on DomainNet with real-world domain shifts, reimplementing a number of GCD baselines in this setting. We demonstrate that HiLo outperforms SoTA category discovery models by a large margin on all evaluations.

Itay Beit Halachmi, Ido Kaminer

Fundamental mathematical constants appear in nearly every field of science, from physics to biology. Formulas that connect different constants often bring great insight by hinting at connections between previously disparate fields.Discoveries of such relations, however, have remained scarce events, relying on sporadic strokes of creativity by human mathematicians.Recent developments of algorithms for automated conjecture generation have accelerated the discovery of formulas for specific constants.Yet, the discovery of connections between constants has not been addressed.In this paper, we present the first library dedicated to mathematical constants and their interrelations. This library can serve as a central repository of knowledge for scientists from different areas, and as a collaborative platform for development of new algorithms.The library is based on a new representation that we propose for organizing the formulas of mathematical constants: a hypergraph, with each node representing a constant and each edge representing a formula.Using this representation, we propose and demonstrate a systematic approach for automatically enriching this library using PSLQ, an integer relation algorithm based on QR decomposition and lattice construction. During its development and testing, our strategy led to the discovery of 75 previously unknown connections between constants, including a new formula for the `first continued fraction' constant $C_1$, novel formulas for natural logarithms, and new formulas connecting $\pi$ and $e$.The latter formulas generalize a century-old relation between $\pi$ and $e$ by Ramanujan, which until now was considered a singular formula and is now found to be part of a broader mathematical structure. The code supporting this library is a public, open-source API that can serve researchers in experimental mathematics and other fields of science.

Applications · Physics

Rafael Pastrana, Eder Medina, Isabel M. de Oliveira, Sigrid Adriaenssens, Ryan P Adams

Designing mechanically efficient geometry for architectural structures like shells, towers, and bridges, is an expensive iterative process.Existing techniques for solving such inverse problems rely on traditional optimization methods, which are slow and computationally expensive, limiting iteration speed and design exploration.Neural networks would seem to offer a solution via data-driven amortized optimization, but they often require extensive fine-tuning and cannot ensure that important design criteria, such as mechanical integrity, are met.In this work, we combine neural networks with a differentiable mechanics simulator to develop a model that accelerates the solution of shape approximation problems for architectural structures represented as bar systems.This model explicitly guarantees compliance with mechanical constraints while generating designs that closely match target geometries.We validate our approach in two tasks, the design of masonry shells and cable-net towers.Our model achieves better accuracy and generalization than fully neural alternatives, and comparable accuracy to direct optimization but in real time, enabling fast and reliable design exploration.We further demonstrate its advantages by integrating it into 3D modeling software and fabricating a physical prototype.Our work opens up new opportunities for accelerated mechanical design enhanced by neural networks for the built environment.

Deep Learning · Other Representation Learning

Ivona Najdenkoska, Mohammad Mahdi Derakhshani, Yuki Asano, Nanne van Noord, Marcel Worring, Cees G Snoek

We address the challenge of representing long captions in vision-language models, such as CLIP. By design these models are limited by fixed, absolute positional encodings, restricting inputs to a maximum of 77 tokens and hindering performance on tasks requiring longer descriptions. Although recent work has attempted to overcome this limit, their proposed approaches struggle to model token relationships over longer distances and simply extend to a fixed new token length. Instead, we propose a generalizable method, named TULIP, able to upgrade the token length to any length for CLIP-like models. We do so by improving the architecture with relative position encodings, followed by a training procedure that (i) distills the original CLIP text encoder into an encoder with relative position encodings and (ii) enhances the model for aligning longer captions with images. By effectively encoding captions longer than the default 77 tokens, our model outperforms baselines on cross-modal tasks such as retrieval and text-to-image generation. The code repository is available at https://github.com/ivonajdenkoska/tulip.

Applications · Neuroscience, Cognitive Science

Ammar I Marvi, Nancy Kanwisher, Meenakshi Khosla

The ventral, dorsal, and lateral streams in high-level human visual cortex are implicated in distinct functional processes. Yet, deep neural networks (DNNs) trained on a single task model the entire visual system surprisingly well, hinting at common computational principles across these pathways. To explore this inconsistency, we applied a novel sparse decomposition approach to identify the dominant components of visual representations within each stream. Consistent with traditional neuroscience research, we find a clear difference in component response profiles across the three visual streams—identifying components selective for faces, places, bodies, text, and food in the ventral stream; social interactions, implied motion, and hand actions in the lateral stream; and some less interpretable components in the dorsal stream. Building on this, we introduce Sparse Component Alignment (SCA), a new method for measuring representational alignment between brains and machines that better captures the latent neural tuning of these two visual systems. We find that standard visual DNNs are more aligned with ventral than either dorsal or lateral representations. SCA reveals these distinctions with greater resolution than conventional population-level geometry, offering a measure of representational alignment that is sensitive to a system’s underlying axes of neural tuning.

Social Aspects · Trustworthy Machine Learning

Javier Rando, Tony Wang, Stewart Slocum, Dmitrii Krasheninnikov, Usman Anwar, Micah Carroll, Xander Davies, Claudia Shi, Thomas Gilbert, Rachel Freedman 等

Reinforcement learning from human feedback (RLHF) is a technique for training AI systems to align with human goals. RLHF has emerged as the central method used to finetune state-of-the-art large language models (LLMs). Despite this popularity, there has been relatively little public work systematizing its flaws. In this paper, we (1) survey open problems and fundamental limitations of RLHF and related methods; (2) overview techniques to understand, improve, and complement RLHF in practice; and (3) propose auditing and disclosure standards to improve societal oversight of RLHF systems. Our work emphasizes the limitations of RLHF and highlights the importance of a multi-layered approach to the development of safer AI systems.

Social Aspects · Accountability, Transparency and Interpretability

Hyesu Lim, Jinho Choi, Jaegul Choo, Steffen Schneider

Adapting foundation models for specific purposes has become a standard approach to build machine learning systems for downstream applications. Yet, it is an open question which mechanisms take place during adaptation. Here we develop a new Sparse Autoencoder (SAE) for the CLIP vision transformer, named PatchSAE, to extract interpretable concepts at granular levels (e.g., shape, color, or semantics of an object) and their patch-wise spatial attributions. We explore how these concepts influence the model output in downstream image classification tasks and investigate how recent state-of-the-art prompt-based adaptation techniques change the association of model inputs to these concepts. While activations of concepts slightly change between adapted and non-adapted models, we find that the majority of gains on common adaptation tasks can be explained with the existing concepts already present in the non-adapted foundation model. This work provides a concrete framework to train and use SAEs for Vision Transformers and provides insights into explaining adaptation mechanisms.

Deep Learning · Generative Models and Autoencoders

Fu-Yun Wang, Yunhao Shui, Jingtan Piao, Keqiang Sun, Hongsheng Li

Diffusion models have made substantial advances in image generation, yet models trained on large, unfiltered datasets often yield outputs misaligned with human preferences. Numerous methods have already been proposed to fine-tune pre-trained diffusion models, achieving notable improvements in aligning generated outputs with human preferences. However, we point out that existing preference alignment methods neglect the critical role of handling unconditional/negative-conditional outputs, leading to a diminished capacity to avoid generating undesirable outcomes. This oversight limits the efficacy of classifier-free guidance (CFG), which relies on the contrast between conditional generation and unconditional/negative-conditional generation to optimize output quality. In response, we propose a straightforward but consistently effective approach that involves training a model specifically attuned to negative preferences. This method does not require new training strategies or datasets but rather involves minor modifications to existing techniques. Our approach integrates seamlessly with models such as SD15, SDXL, video diffusion models and models that have undergone preference optimization, consistently enhancing their ability to produce more human preferences aligned outputs.

Reinforcement Learning · Online

Yuheng Zhang, Dian Yu, Baolin Peng, Linfeng Song, Ye Tian, Mingyue Huo, Nan Jiang, Haitao Mi, Dong Yu

Reinforcement Learning with Human Feedback (RLHF) has achieved great successin aligning large language models (LLMs) with human preferences. PrevalentRLHF approaches are reward-based, following the Bradley-Terry (BT) model assumption, which may not fully capture the complexity of human preferences. Inthis paper, we explore RLHF under a general preference framework and approachit from a game-theoretic perspective. Specifically, we formulate the problem asa two-player game and propose a novel online algorithm, iterative Nash policyoptimization (INPO). The key idea is to let the policy play against itself via no-regret learning, thereby approximating the Nash policy. Unlike previous methods,INPO bypasses the need for estimating the expected win rate for individual responses, which typically incurs high computational or annotation costs. Instead,we introduce a new loss objective that is directly minimized over a preferencedataset. We provide theoretical analysis for our approach and demonstrate itseffectiveness through experiments on various representative benchmarks. With anLLaMA-3-8B-based SFT model, INPO achieves a 42.6% length-controlled winrate on AlpacaEval 2.0 and a 37.8% win rate on Arena-Hard, showing substantialimprovement over the state-of-the-art online RLHF algorithms.

Yuheng Zhang, Dian Yu, Baolin Peng, Linfeng Song, Ye Tian, Mingyue Huo, Nan Jiang, Haitao Mi, Dong Yu

Reinforcement Learning with Human Feedback (RLHF) has achieved great successin aligning large language models (LLMs) with human preferences. PrevalentRLHF approaches are reward-based, following the Bradley-Terry (BT) model assumption, which may not fully capture the complexity of human preferences. Inthis paper, we explore RLHF under a general preference framework and approachit from a game-theoretic perspective. Specifically, we formulate the problem asa two-player game and propose a novel online algorithm, iterative Nash policyoptimization (INPO). The key idea is to let the policy play against itself via no-regret learning, thereby approximating the Nash policy. Unlike previous methods,INPO bypasses the need for estimating the expected win rate for individual responses, which typically incurs high computational or annotation costs. Instead,we introduce a new loss objective that is directly minimized over a preferencedataset. We provide theoretical analysis for our approach and demonstrate itseffectiveness through experiments on various representative benchmarks. With anLLaMA-3-8B-based SFT model, INPO achieves a 42.6% length-controlled winrate on AlpacaEval 2.0 and a 37.8% win rate on Arena-Hard, showing substantialimprovement over the state-of-the-art online RLHF algorithms.

Applications · Chemistry and Drug Discovery

Mohamed Amine Ketata, Nicholas Gao, Johanna Sommer, Tom Wollschläger, Stephan Günnemann

We introduce a new framework for 2D molecular graph generation using 3D molecule generative models. Our Synthetic Coordinate Embedding (SyCo) framework maps 2D molecular graphs to 3D Euclidean point clouds via synthetic coordinates and learns the inverse map using an E($n$)-Equivariant Graph Neural Network (EGNN). The induced point cloud-structured latent space is well-suited to apply existing 3D molecule generative models. This approach simplifies the graph generation problem into a point cloud generation problem followed by node and edge classification tasks, without relying on molecular fragments nor autoregressive decoding. Further, we propose a novel similarity-constrained optimization scheme for 3D diffusion models based on inpainting and guidance. As a concrete implementation of our framework, we develop EDM-SyCo based on the E(3) Equivariant Diffusion Model (EDM). EDM-SyCo achieves state-of-the-art performance in distribution learning of molecular graphs, outperforming the best non-autoregressive methods by more than 26\% on ZINC250K and 16\% on the GuacaMol dataset while improving conditional generation by up to 3.9 times.

Deep Learning · Large Language Models

Andrew Jesson, Nicolas Beltran-Velez, David Blei

This work is about estimating when a conditional generative model (CGM) can solve an in-context learning (ICL) problem. An in-context learning (ICL) problem comprises a CGM, a dataset, and a prediction task. The CGM could be a multi-modal foundation model; the dataset, a collection of patient histories, test results, and recorded diagnoses; and the prediction task to communicate a diagnosis to a new patient. A Bayesian interpretation of ICL assumes that the CGM computes a posterior predictive distribution over an unknown Bayesian model defining a joint distribution over latent explanations and observable data. From this perspective, Bayesian model criticism is a reasonable approach to assess the suitability of a given CGM for an ICL problem. However, such approaches---like posterior predictive checks (PPCs)---often assume that we can sample from the likelihood and posterior defined by the Bayesian model, which are not explicitly given for contemporary CGMs. To address this, we show when ancestral sampling from the predictive distribution of a CGM is equivalent to sampling datasets from the posterior predictive of the assumed Bayesian model. Then we develop the generative predictive $p$-value, which enables PPCs and their cousins for contemporary CGMs. The generative predictive $p$-value can be used in a statistical decision procedure to determine when the model is appropriate for an ICL problem. Our method only requires generating queries and responses from a CGM and evaluating its response log probability. Using large language models, we empirically evaluate our method on tasks involving tabular data, imaging data, and natural language data.

Reinforcement Learning · Multi-agent

Antonis Antoniades, Albert Örwall, Kexun Zhang, Yuxi Xie, Anirudh Goyal, William Wang

Software engineers operating in complex and dynamic environments must continuously adapt to evolving requirements, learn iteratively from experience, and reconsider their approaches based on new insights. However, current large language model (LLM)-based software agents often follow linear, sequential processes that prevent backtracking and exploration of alternative solutions, limiting their ability to rethink their strategies when initial approaches prove ineffective. To address these challenges, we propose SWE-Search, a multi-agent framework that integrates Monte Carlo Tree Search (MCTS) with a self-improvement mechanism to enhance software agents' performance on repository-level software tasks. SWE-Search extends traditional MCTS by incorporating a hybrid value function that leverages LLMs for both numerical value estimation and qualitative evaluation. This enables self-feedback loops where agents iteratively refine their strategies based on both quantitative numerical evaluations and qualitative natural language assessments of pursued trajectories. The framework includes a SWE-Agent for adaptive exploration, a Value Agent for iterative feedback, and a Discriminator Agent that facilitates multi-agent debate for collaborative decision-making. Applied to the SWE-bench benchmark, our approach demonstrates a 23% relative improvement in performance across five models compared to standard open-source agents without MCTS. Our analysis reveals how performance scales with increased inference-time compute through deeper search, providing a pathway to improve software agents without requiring larger models or additional training data. This highlights the potential of self-evaluation driven search techniques in complex software engineering environments.

Probabilistic Methods · Monte Carlo and Sampling Methods

Junhua Chen, Lorenz Richter, Julius Berner, Denis Blessing, Gerhard Neumann, anima anandkumar

An effective approach for sampling from unnormalized densities is based on the idea of gradually transporting samples from an easy prior to the complicated target distribution. Two popular methods are (1) Sequential Monte Carlo (SMC), where the transport is performed through successive annealed densities via prescribed Markov chains and resampling steps, and (2) recently developed diffusion-basedsampling methods, where a learned dynamical transport is used. Despite the common goal, both approaches have different, often complementary, advantages and drawbacks. The resampling steps in SMC allow focusing on promising regions of the space, often leading to robust performance. While the algorithm enjoys asymptotic guarantees, the lack of flexible, learnable transitions can lead to slow convergence. On the other hand, diffusion-based samplers are learned and can potentially better adapt themselves to the target at hand, yet often suffer from training instabilities. In this work, we present a principled framework for combining SMC with diffusion-based samplers by viewing both methods in continuous time and considering measures on path space. This culminates in the new Sequential Controlled Langevin Diffusion (SCLD) sampling method, which is able to utilize the benefits of both methods and reaches improved performance on multiple benchmark problems, in many cases using only 10% of the training budget of previous diffusion-based samplers.

Miscellaneous Aspects of Machine Learning · Transfer, Multitask and Meta-learning

Ruilin Tong, Yuhang Liu, Javen Qinfeng Shi, Dong Gong

Rehearsal-based continual learning (CL) aims to mitigate catastrophic forgetting by maintaining a subset of samples from previous tasks and replaying them. The rehearsal memory can be naturally constructed as a coreset, designed to form a compact subset that enables training with performance comparable to using the full dataset. The coreset selection task can be formulated as bilevel optimization that solves for the subset to minimize the outer objective of the learning task. Existing methods primarily rely on inefficient probabilistic sampling or local gradient-based scoring to approximate sample importance through an iterative process that can be susceptible to ambiguity or noise. Specifically, non-representative samples like ambiguous or noisy samples are difficult to learn and incur high loss values even when training on the full dataset. However, existing methods relying on local gradient tend to highlight these samples in an attempt to minimize the outer loss, leading to a suboptimal coreset. To enhance coreset selection, especially in CL where high-quality samples are essential, we propose a coreset selection method that measures sample importance using reducible loss (ReL) that quantifies the impact of adding a sample to model performance. By leveraging ReL and a process derived from bilevel optimization, we identify and retain samples that yield the highest performance gain. They are shown to be informative and representative. Furthermore, ReL requires only forward computation, making it significantly more efficient than previous methods. To better apply coreset selection in CL, we extend our method to address key challenges such as task interference, streaming data, and knowledge distillation. Experiments on data summarization and continual learning demonstrate the effectiveness and efficiency of our approach.