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Social Aspects · Trustworthy Machine Learning

Debargha Ganguly, Warren Morningstar, Andrew Yu, Vipin Chaudhary

Generative models can now produce photorealistic synthetic data which is virtually indistinguishable from the real data used to train it. This is a significant evolution over previous models which could produce reasonable facsimiles of the training data, but ones which could be visually distinguished from the training data by human evaluation. Recent work on OOD detection has raised doubts that generative model likelihoods are optimal OOD detectors due to issues involving likelihood misestimation, entropy in the generative process, and typicality. We speculate that generative OOD detectors also failed because their models focused on the pixels rather than the semantic content of the data, leading to failures in near-OOD cases where the pixels may be similar but the information content is significantly different. We hypothesize that estimating typical sets using self-supervised learners leads to better OOD detectors. We introduce a novel approach that leverages representation learning, and informative summary statistics based on manifold estimation, to address all of the aforementioned issues. Our method outperforms other unsupervised approaches and achieves state-of-the art performance on well-established challenging benchmarks, and new synthetic data detection tasks.

Applications · Chemistry and Drug Discovery

Cade Gordon, Amy Lu, Pieter Abbeel

Leveraging billions of years of evolution, scientists have trained protein language models (pLMs) to understand the sequence and structure space of proteins aiding in the design of more functional proteins. Although they have shown ability to improve efficiency in engineering, it remains unclear under what conditions they will succeed or fail. We aim to predict the circumstances in which pLMs can successfully perform zero-shot fitness estimation. Our work demonstrates the trends observed over hundreds of deep mutational scans across multiple different fitness objectives. We find that the likelihood, or abstractly, implicit preference of a certain protein sequence imbued during pretraining is predictive fitness prediction capabilities. Both over-preferred and under-preferred wild type sequences harm performance. Generating a causal link between training data and likelihood, we show a power law tail over what data increases protein likelihood which is tied to training sequence homology. Lastly, proteins of low likelihood can be remedied by unsupervised finetuning. In sum, the zero-shot fitness estimation abilities of pLMs can be predicted by the likelihood of the engineered sequence, thus suggesting when pLMs should be deployed in protein maturation campaigns and a way to improve their performance under circumstances of low likelihood.

Beomsu Kim, Yu-Guan Hsieh, Michal Klein, marco cuturi, Jong Chul YE, Bahjat Kawar, James Thornton

Diffusion and flow-matching models achieve remarkable generative performance but at the cost of many neural function evaluations (NFE), which slows inference and limits applicability to time-critical tasks. The ReFlow procedure can accelerate sampling by straightening generation trajectories. But it is an iterative procedure, typically requiring training on simulated data, and results in reduced sample quality. To mitigate sample deterioration, we examine the design space of ReFlow and highlight potential pitfalls in prior heuristic practices. We then propose seven improvements for training dynamics, learning and inference, which are verified with thorough ablation studies on CIFAR10 $32 \times 32$, AFHQv2 $64 \times 64$, and FFHQ $64 \times 64$. Combining all our techniques, we achieve state-of-the-art FID scores (without / with guidance, resp.) for fast generation via neural ODEs: $2.23$ / $1.98$ on CIFAR10, $2.30$ / $1.91$ on AFHQv2, $2.84$ / $2.67$ on FFHQ, and $3.49$ / $1.74$ on ImageNet-64, all with merely $9$ NFEs.

Reinforcement Learning · Planning

Saaket Agashe, Jiuzhou Han, Shuyu Gan, Jiachen Yang, Ang Li, Xin Wang

We present Agent S, an open agentic framework that enables autonomous interaction with computers through Graphical User Interface (GUI), aimed at transforming human-computer interaction by automating complex, multi-step tasks. Agent S addresses three key challenges in automating computer tasks: acquiring domain-specific knowledge, planning over long task horizons, and handling dynamic, non-uniform interfaces. To this end, Agent S introduces experience-augmented hierarchical planning, which learns from external knowledge search and internal experience retrieval at multiple levels, facilitating efficient task planning and subtask execution. In addition, it employs an Agent-Computer Interface (ACI) to better elicit the reasoning and control capabilities of GUI agents based on Multimodal Large Language Models (MLLMs). Evaluation on the OSWorld benchmark shows that Agent S outperforms the baseline by 9.37\% on success rate (an 83.6\% relative improvement) and achieves a new state-of-the-art. Comprehensive analysis highlights the effectiveness of individual components and provides insights for future improvements. Furthermore, Agent S demonstrates broad generalizability to different operating systems on a newly-released WindowsAgentArena benchmark. Code available at https://github.com/simular-ai/Agent-S.

Social Aspects · Trustworthy Machine Learning

Siyu Luan, Zhenyi Wang, Li Shen, Zonghua Gu, Chao Wu, Dacheng Tao

Model extraction aims to acquire a pre-trained black-box model concealed behind a black-box API. Existing defense strategies against model extraction primarily concentrate on preventing the unauthorized extraction of API functionality. However, two significant challenges still need to be solved: (i) Neural network architecture of the API constitutes a form of intellectual property that also requires protection; (ii) The current practice of allocating the same network architecture to both attack and benign queries results in substantial resource wastage. To address these challenges, we propose a novel \textit{Dynamic Neural Fortresses} (DNF) defense method, employing a dynamic Early-Exit neural network, deviating from the conventional fixed architecture. Firstly, we facilitate the random exit of attack queries from the network at earlier layers. This strategic exit point selection significantly reduces the computational cost for attack queries. Furthermore, the random exit of attack queries from earlier layers introduces increased uncertainty for attackers attempting to discern the exact architecture, thereby enhancing architectural protection. On the contrary, we aim to facilitate benign queries to exit at later layers, preserving model utility, as these layers typically yield meaningful information. Extensive experiments on defending against various model extraction scenarios and datasets demonstrate the effectiveness of DNF, achieving a notable 2$\times$ improvement in efficiency and an impressive reduction of up to 12\% in clone model accuracy compared to SOTA defense methods. Additionally, DNF provides strong protection against neural architecture theft, effectively safeguarding network architecture from being stolen.

Applications · Everything Else

Sujay Bhatt, Alec Koppel, Sumitra Ganesh, Sihan Zeng

Mechanism design in resource allocation studies dividing limited resources among self-interested agents whose satisfaction with the allocation depends on privately held utilities. We consider the problem in a payment-free setting, with the aim of maximizing social welfare while enforcing incentive compatibility (IC), i.e., agents cannot inflate allocations by misreporting their utilities. The well-known proportional fairness (PF) mechanism achieves the maximum possible social welfare but incurs an undesirably high exploitability (the maximum unilateral inflation in utility from misreport and a measure of deviation from IC). In fact, it is known that no mechanism can achieve the maximum social welfare and exact incentive compatibility (IC) simultaneously without the use of monetary incentives (Cole et al., 2013). Motivated by this fact, we propose learning an approximate mechanism that desirably trades off the competing objectives. Our main contribution is to design an innovative neural network architecture tailored to the resource allocation problem, which we name Regularized Proportional Fairness Network (RPF-Net). RPF-Net regularizes the output of the PF mechanism by a learned function approximator of the most exploitable allocation, with the aim of reducing the incentive for any agent to misreport. We derive generalization bounds that guarantee the mechanism performance when trained under finite and out-of-distribution samples and experimentally demonstrate the merits of the proposed mechanism compared to the state-of-the-art. The PF mechanism acts as an important benchmark for comparing the social welfare of any mechanism. However, there exists no established way of computing its exploitability. The challenge here is that we need to find the maximizer of an optimization problem for which the gradient is only implicitly defined. We for the first time provide a systematic method for finding such (sub)gradients, which enables the evaluation of the exploitability of the PF mechanism through iterative (sub)gradient ascent.

Deep Learning · Large Language Models

Zhangheng LI, Keen You, Haotian Zhang, Di Feng, Harsh Agrawal, Xiujun Li, Mohana Moorthy, Jeffrey Nichols, Yinfei Yang, Zhe Gan

Building a generalist model for user interface (UI) understanding is challenging due to various foundational issues, such as platform diversity, resolution variation, and data limitation. In this paper, we introduce Ferret-UI 2, a multimodal large language model (MLLM) designed for universal UI understanding across a wide range of platforms, including iPhone, Android, iPad, Webpage, and AppleTV. Building on the foundation of Ferret-UI, Ferret-UI 2 introduces three key innovations: support for multiple platform types, high-resolution perception through adaptive scaling, and advanced task training data generation powered by GPT-4o with set-of-mark visual prompting. These advancements enable Ferret-UI 2 to perform complex, user-centered interactions, making it highly versatile and adaptable for the expanding diversity of platform ecosystems. Extensive empirical experiments on referring, grounding, user-centric advanced tasks (comprising 9 subtasks $\times$ 5 platforms), GUIDE next-action prediction dataset, and GUI-World multi-platform benchmark demonstrate that Ferret-UI 2 significantly outperforms Ferret-UI, and also shows strong cross-platform transfer capabilities.

Applications · Robotics

Wenhui Tan, Boyuan Li, Chuhao Jin, Wenbing Huang, Xiting Wang, Ruihua Song

Modeling human-like action-to-reaction generation has significant real-world applications, like human-robot interaction and games.Despite recent advancements in single-person motion generation, it is still challenging to well handle action-to-reaction generation, due to the difficulty of directly predicting reaction from action sequence without prompts, and the absence of a unified representation that effectively encodes multi-person motion.To address these challenges, we introduce Think-Then-React (TTR), a large language-model-based framework designed to generate human-like reactions.First, with our fine-grained multimodal training strategy, TTR is capable to unify two processes during inference: a thinking process that explicitly infers action intentions and reasons corresponding reaction description, which serve as semantic prompts, and a reacting process that predicts reactions based on input action and the inferred semantic prompts.Second, to effectively represent multi-person motion in language models, we propose a unified motion tokenizer by decoupling egocentric pose and absolute space features, which effectively represents action and reaction motion with same encoding.Extensive experiments demonstrate that TTR outperforms existing baselines, achieving significant improvements in evaluation metrics, such as reducing FID from 3.988 to 1.942.

Miscellaneous Aspects of Machine Learning · Causality

Jianing Chu, Shu Yang, Wenbin Lu, PULAK GHOSH

We study a class of decision-making problems with one-sided feedback, where outcomes are only observable for specific actions. A typical example is bank loans, where the repayment status is known only if a loan is approved and remains undefined if rejected. In such scenarios, conventional approaches to causal decision evaluation and learning from observational data are not directly applicable. In this paper, we introduce a novel value function to evaluate decision rules that addresses the issue of undefined counterfactual outcomes. Without assuming no unmeasured confounders, we establish the identification of the value function using shadow variables. Furthermore, leveraging semiparametric theory, we derive the efficiency bound for the proposed value function and develop efficient methods for decision evaluation and learning. Numerical experiments and a real-world data application demonstrate the empirical performance of our proposed methods.

Reinforcement Learning · Everything Else

Jinwoo Choi, Seung-Woo Seo

Reinforcement learning (RL) has made significant progress in various domains, but scaling it to long-horizon tasks with complex decision-making remains challenging. Skill learning attempts to address this by abstracting actions into higher-level behaviors. However, current approaches often fail to recognize semantically similar behaviors as the same skill and use fixed skill lengths, limiting flexibility and generalization. To address this, we propose Dynamic Contrastive Skill Learning (DCSL), a novel framework that redefines skill representation and learning. DCSL introduces three key ideas: state-transition based skill definition, skill similarity function learning, and dynamic skill length adjustment. By focusing on state transitions and leveraging contrastive learning, DCSL effectively captures the semantic context of behaviors and adapts skill lengths to match the appropriate temporal extent of behaviors. Our approach enables more flexible and adaptive skill extraction, particularly in complex or noisy datasets, and demonstrates competitive performance compared to existing methods in task completion and efficiency.

Social Aspects · Accountability, Transparency and Interpretability

Kiho Park, Yo Joong Choe, Yibo Jiang, Victor Veitch

The linear representation hypothesis is the informal idea that semantic concepts are encoded as linear directions in the representation spaces of large language models (LLMs). Previous work has shown how to make this notion precise for representing binary concepts that have natural contrasts (e.g., {male, female}) as _directions_ in representation space. However, many natural concepts do not have natural contrasts (e.g., whether the output is about an animal). In this work, we show how to extend the formalization of the linear representation hypothesis to represent features (e.g., is_animal) as _vectors_. This allows us to immediately formalize the representation of categorical concepts as polytopes in the representation space. Further, we use the formalization to prove a relationship between the hierarchical structure of concepts and the geometry of their representations. We validate these theoretical results on the Gemma and LLaMA-3 large language models, estimating representations for 900+ hierarchically related concepts using data from WordNet.

Xin Lin, Shi Luo, Xiaojun Shan, Xiaoyu Zhou, Chao Ren, Lu Qi, Ming-Hsuan Yang, Nuno Vasconcelos

3D Gaussian Splatting (3DGS) has shown promising results for Novel View Synthesis. However, while it is quite effective when based on high-quality images, its performance declines as image quality degrades, due to lack of resolution, motion blur, noise, compression artifacts, or other factors common in real-world data collection. While some solutions have been proposed for specific types of degradation, general techniques are still missing. To address the problem, we propose a robust HQGS that significantly enhances the 3DGS under various degradation scenarios. We first analyze that 3DGS lacks sufficient attention in some detailed regions in low-quality scenes, leading to the absence of Gaussian primitives in those areas and resulting in loss of detail in the rendered images. To address this issue, we focus on leveraging edge structural information to provide additional guidance for 3DGS, enhancing its robustness. First, we introduce an edge-semantic fusion guidance module that combines rich texture information from high-frequency edge-aware maps with semantic information from images. The fused features serve as prior guidance to capture detailed distribution across different regions, bringing more attention to areas with detailed edge information and allowing for a higher concentration of Gaussian primitives to be assigned to such areas. Additionally, we present a structural cosine similarity loss to complement pixel-level constraints, further improving the quality of the rendered images. Extensive experiments demonstrate that our method offers better robustness and achieves the best results across various degraded scenes. Source code and trained models are publicly available at: \url{https://github.com/linxin0/HQGS}.

Applications · Physics

Matthew Ricci, Guy Pelc, Zoe Piran, Noa Moriel, Mor Nitzan

Spatiotemporal dynamics pervade the natural sciences, from the morphogen dynamics underlying patterning in animal pigmentation to the protein waves controlling cell division. A central challenge lies in understanding how controllable parameters induce qualitative changes in system behavior called bifurcations. This endeavor is particularly difficult in realistic settings where governing partial differential equations (PDEs) are unknown and data is limited and noisy. To address this challenge, we propose TRENDy (Temporal Regression of Effective Nonlinear Dynamics), an equation-free approach to learning low-dimensional, predictive models of spatiotemporal dynamics. TRENDy first maps input data to a low-dimensional space of effective dynamics through a cascade of multiscale filtering operations. Our key insight is the recognition that these effective dynamics can be fit by a neural ordinary differential equation (NODE) having the same parameter space as the input PDE. The preceding filtering operations strongly regularize the phase space of the NODE, making TRENDy significantly more robust to noise compared to existing methods. We train TRENDy to predict the effective dynamics of synthetic and real data representing dynamics from across the physical and life sciences. We then demonstrate how we can automatically locate both Turing and Hopf bifurcations in unseen regions of parameter space. We finally apply our method to the analysis of spatial patterning of the ocellated lizard through development. We found that TRENDy's predicted effective state not only accurately predicts spatial changes over time but also identifies distinct pattern features unique to different anatomical regions, such as the tail, neck, and body--an insight that highlights the potential influence of surface geometry on reaction-diffusion mechanisms and their role in driving spatially varying pattern dynamics.

Binghui Li, Yuanzhi Li

Adversarial training is a widely-applied approach to training deep neural networks to be robust against adversarial perturbation. However, although adversarial training has achieved empirical success in practice, it still remains unclear why adversarial examples exist and how adversarial training methods improve model robustness. In this paper, we provide a theoretical understanding of adversarial examples and adversarial training algorithms from the perspective of feature learning theory. Specifically, we focus on a multiple classification setting, where the structured data can be composed of two types of features: the robust features, which are resistant to perturbation but sparse, and the non-robust features, which are susceptible to perturbation but dense. We train a two-layer smoothed ReLU convolutional neural network to learn our structured data. First, we prove that by using standard training (gradient descent over the empirical risk), the network learner primarily learns the non-robust feature rather than the robust feature, which thereby leads to the adversarial examples that are generated by perturbations aligned with negative non-robust feature directions. Then, we consider the gradient-based adversarial training algorithm, which runs gradient ascent to find adversarial examples and runs gradient descent over the empirical risk at adversarial examples to update models. We show that the adversarial training method can provably strengthen the robust feature learning and suppress the non-robust feature learning to improve the network robustness. Finally, we also empirically validate our theoretical findings with experiments on real-image datasets, including MNIST, CIFAR10 and SVHN.

Deep Learning · Large Language Models

Leo Richter, Xuanli He, Pasquale Minervini, Matt Kusner

As language models (LMs) approach human-level performance, a comprehensive understanding of their behavior becomes crucial. This includes evaluating capabilities, biases, task performance, and alignment with societal values. Extensive initial evaluations, including red teaming and diverse benchmarking, can establish a model’s behavioral profile. However, subsequent fine-tuning or deployment modifications may alter these behaviors in unintended ways. We present an efficient statistical test to tackle Behavioral Shift Auditing (BSA) in LMs, which we define as detecting distribution shifts in qualitative properties of the output distributions of LMs. Our test compares model generations from a baseline model to those of the model under scrutiny and provides theoretical guarantees for change detection while controlling false positives. The test features a configurable tolerance parameter that adjusts sensitivity to behavioral changes for different use cases. We evaluate our approach using two case studies: monitoring changes in (a) toxicity and (b) translation performance. We find that the test is able to detect meaningful changes in behavior distributions using just hundreds of examples.

Cheng Lu, Yang Song

Consistency models (CMs) are a powerful class of diffusion-based generative models optimized for fast sampling. Most existing CMs are trained using discretized timesteps, which introduce additional hyperparameters and are prone to discretization errors. While continuous-time formulations can mitigate these issues, their success has been limited by training instability. To address this, we propose a simplified theoretical framework that unifies previous parameterizations of diffusion models and CMs, identifying the root causes of instability. Based on this analysis, we introduce key improvements in diffusion process parameterization, network architecture, and training objectives. These changes enable us to train continuous-time CMs at an unprecedented scale, reaching 1.5B parameters on ImageNet 512×512. Our proposed training algorithm, using only two sampling steps, achieves FID scores of 2.06 on CIFAR-10, 1.48 on ImageNet 64×64, and 1.88 on ImageNet 512×512, narrowing the gap in FID scores with the best existing diffusion models to within 10\%.

Deep Learning · Algorithms

Priya Kasimbeg, Frank Schneider, Runa Eschenhagen, Juhan Bae, Chandramouli Shama Sastry, Mark Saroufim, BOYUAN FENG, Less Wright, Edward Yang, Zachary Nado 等

The goal of the AlgoPerf: Training Algorithms competition is to evaluate practical speed-ups in neural network training achieved solely by improving the underlying training algorithms. In the external tuning ruleset, submissions must provide workload-agnostic hyperparameter search spaces, while in the self-tuning ruleset they must be completely hyperparameter-free. In both rulesets, submissions are compared on time-to-result across multiple deep learning workloads, training on fixed hardware. This paper presents the inaugural AlgoPerf competition's results, which drew 18 diverse submissions from 10 teams. Our investigation reveals several key findings: (1) The winning submission in the external tuning ruleset, using Distributed Shampoo, demonstrates the effectiveness of non-diagonal preconditioning over popular methods like Adam, even when compared on wall-clock runtime. (2) The winning submission in the self-tuning ruleset, based on the Schedule Free AdamW algorithm, demonstrates a new level of effectiveness for completely hyperparameter-free training algorithms. (3) The top-scoring submissions were surprisingly robust to workload changes. We also discuss the engineering challenges encountered in ensuring a fair comparison between different training algorithms. These results highlight both the significant progress so far, and the considerable room for further improvements.

Reinforcement Learning · Deep RL

Michael Matthews, Michael Beukman, Chris Lu, Jakob Foerster

While large models trained with self-supervised learning on offline datasets have shown remarkable capabilities in text and image domains, achieving the same generalisation for agents that act in sequential decision problems remains an open challenge.In this work, we take a step towards this goal by procedurally generating tens of millions of 2D physics-based tasks and using these to train a general reinforcement learning (RL) agent for physical control.To this end, we introduce Kinetix: an open-ended space of physics-based RL environments that can represent tasks ranging from robotic locomotion and grasping to video games and classic RL environments, all within a unified framework.Kinetix makes use of our novel hardware-accelerated physics engine Jax2D that allows us to cheaply simulate billions of environment steps during training.Our trained agent exhibits strong physical reasoning capabilities in 2D space, being able to zero-shot solve unseen human-designed environments. Furthermore, fine-tuning this general agent on tasks of interest shows significantly stronger performance than training an RL agent *tabula rasa*. This includes solving some environments that standard RL training completely fails at.We believe this demonstrates the feasibility of large scale, mixed-quality pre-training for online RL and we hope that Kinetix will serve as a useful framework to investigate this further.

Social Aspects · Accountability, Transparency and Interpretability

Kiho Park, Yo Joong Choe, Yibo Jiang, Victor Veitch

The linear representation hypothesis is the informal idea that semantic concepts are encoded as linear directions in the representation spaces of large language models (LLMs). Previous work has shown how to make this notion precise for representing binary concepts that have natural contrasts (e.g., {male, female}) as _directions_ in representation space. However, many natural concepts do not have natural contrasts (e.g., whether the output is about an animal). In this work, we show how to extend the formalization of the linear representation hypothesis to represent features (e.g., is_animal) as _vectors_. This allows us to immediately formalize the representation of categorical concepts as polytopes in the representation space. Further, we use the formalization to prove a relationship between the hierarchical structure of concepts and the geometry of their representations. We validate these theoretical results on the Gemma and LLaMA-3 large language models, estimating representations for 900+ hierarchically related concepts using data from WordNet.

Cheng Lu, Yang Song

Consistency models (CMs) are a powerful class of diffusion-based generative models optimized for fast sampling. Most existing CMs are trained using discretized timesteps, which introduce additional hyperparameters and are prone to discretization errors. While continuous-time formulations can mitigate these issues, their success has been limited by training instability. To address this, we propose a simplified theoretical framework that unifies previous parameterizations of diffusion models and CMs, identifying the root causes of instability. Based on this analysis, we introduce key improvements in diffusion process parameterization, network architecture, and training objectives. These changes enable us to train continuous-time CMs at an unprecedented scale, reaching 1.5B parameters on ImageNet 512×512. Our proposed training algorithm, using only two sampling steps, achieves FID scores of 2.06 on CIFAR-10, 1.48 on ImageNet 64×64, and 1.88 on ImageNet 512×512, narrowing the gap in FID scores with the best existing diffusion models to within 10\%.