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Deep Learning · Large Language Models

Peiqi Wang, Barbara Lam, Yingcheng Liu, Ameneh Asgari-Targhi, Rameswar Panda, William Wells III, Tina Kapur, Polina Golland

We present a novel approach to calibrating linguistic expressions of certainty, e.g., "Maybe" and "Likely". Unlike prior work that assigns a single score to each certainty phrase, we model uncertainty as distributions over the simplex to capture their semantics more accurately. To accommodate this new representation of certainty, we generalize existing measures of miscalibration and introduce a novel post-hoc calibration method. Leveraging these tools, we analyze the calibration of both humans (e.g., radiologists) and computational models (e.g., language models) and provide interpretable suggestions to improve their calibration.

Reinforcement Learning · Everything Else

Michał Bortkiewicz, Władysław Pałucki, Vivek Myers, Tadeusz Dziarmaga, Tomasz Arczewski, Łukasz Kuciński, Benjamin Eysenbach

Self-supervision has the potential to transform reinforcement learning (RL), paralleling the breakthroughs it has enabled in other areas of machine learning. While self-supervised learning in other domains aims to find patterns in a fixed dataset, self-supervised goal-conditioned reinforcement learning (GCRL) agents discover *new* behaviors by learning from the goals achieved during unstructured interaction with the environment. However, these methods have failed to see similar success, both due to a lack of data from slow environment simulations as well as a lack of stable algorithms. We take a step toward addressing both of these issues by releasing a high-performance codebase and benchmark (`JaxGCRL`) for self-supervised GCRL, enabling researchers to train agents for millions of environment steps in minutes on a single GPU. By utilizing GPU-accelerated replay buffers, environments, and a stable contrastive RL algorithm, we reduce training time by up to $22\times$. Additionally, we assess key design choices in contrastive RL, identifying those that most effectively stabilize and enhance training performance. With this approach, we provide a foundation for future research in self-supervised GCRL, enabling researchers to quickly iterate on new ideas and evaluate them in diverse and challenging environments. Code: [https://anonymous.4open.science/r/JaxGCRL-2316/README.md](https://anonymous.4open.science/r/JaxGCRL-2316/README.md)

Deep Learning · Large Language Models

Yingyu Liang, Jiangxuan Long, Zhenmei Shi, Zhao Song, Yufa Zhou

Large Language Models (LLMs) have shown immense potential in enhancing various aspects of our daily lives, from conversational AI to search and AI assistants. However, their growing capabilities come at the cost of extremely large model sizes, making deployment on edge devices challenging due to memory and computational constraints. This paper introduces a novel approach to LLM weight pruning that directly optimizes for approximating the attention matrix, a core component of transformer architectures. Unlike existing methods that focus on linear approximations, our approach accounts for the non-linear nature of the Softmax attention mechanism. We provide theoretical guarantees for the convergence of our Gradient Descent-based optimization method to a near-optimal pruning mask solution. Our empirical results demonstrate the effectiveness of our non-linear pruning approach in maintaining model performance while significantly reducing computational costs, which is beyond the current state-of-the-art methods, i.e., SparseGPT and Wanda, by a large margin. This work establishes a new theoretical foundation for pruning algorithm design in LLMs, potentially paving the way for more efficient LLM inference on resource-constrained devices.

Applications · Computer Vision

Siyu Ren, Junhui Hou

Distance field-based implicit representations like signed/unsigned distance fields have recently gained prominence in geometry modeling and analysis. However, these distance fields are reliant on the closest distance of points to the surface, introducing inaccuracies when interpolating along cube edges during surface extraction. Additionally, their gradients are ill-defined at certain locations, causing distortions in the extracted surfaces. To address this limitation, we propose Shape as Line Segments (SALS), an accurate and efficient implicit geometry representation based on attributed line segments, which can handle arbitrary structures. Unlike previous approaches, SALS leverages a differentiable Line Segment Field to implicitly capture the spatial relationship between line segments and the surface. Each line segment is associated with two key attributes, intersection flag and ratio, from which we propose edge-based dual contouring to extract a surface. We further implement SALS with a neural network, producing a new neural implicit presentation. Additionally, based on SALS, we design a novel learning-based pipeline for reconstructing surfaces from 3D point clouds. We conduct extensive experiments, showcasing the significant advantages of our methods over state-of-the-art methods.The source code is available at https://github.com/rsy6318/SALS.

Deep Learning · Large Language Models

Zeru Shi, Kai Mei, Mingyu Jin, Yongye Su, Chaoji Zuo, Wenyue Hua, Wujiang Xu, Yujie Ren, Zirui Liu, Mengnan Du 等

Large language models (LLMs) have demonstrated significant potential in the development of intelligent LLM-based agents. However, when users use these agent applications to perform file operations, their interaction with the file system still remains the traditional paradigm: reliant on manual navigation through precise commands. This paradigm poses a bottleneck to the usability of these systems as users are required to navigate complex folder hierarchies and remember cryptic file names. To address this limitation, we propose an LLM-based Semantic File System (LSFS) for prompt-driven file management in LLM Agent Operating System (AIOS). Unlike conventional approaches, LSFS incorporates LLMs to enable users or agents to interact with files through natural language prompts, facilitatingsemantic file management. At the macro-level, we develop a comprehensive API set to achieve semantic file management functionalities, such as semantic file retrieval, file update summarization, and semantic file rollback). At the micro-level, we store files by constructing semantic indexes for them, design and implement syscalls of different semantic operations, e.g., CRUD (create, read, update, delete),group by, join. Our experiments show that LSFS can achieve at least 15% retrieval accuracy improvement with 2.1× higher retrieval speed in the semantic file retrieval task compared with the traditional file system. In the traditional keyword-based file retrieval task (i.e., retrieving by string-matching), LSFS also performs stably well, i.e., over 89% F1-score with improved usability, especially when the keyword conditions become more complex. Additionally, LSFS supports more advanced file management operations, i.e., semantic file rollback and file sharing and achieves 100% success rates in these tasks, further suggesting the capability of LSFS . The code is available at https://github.com/agiresearch/AIOS-LSFS.

Applications · Computer Vision

Julián Tachella, Mike Davies, Laurent Jacques

Recently, many self-supervised learning methods for image reconstruction have been proposed that can learn from noisy data alone, bypassing the need for ground-truth references. Most existing methods cluster around two classes: i) Stein's Unbiased Risk Estimate (SURE) and similar approaches that assume full knowledge of the noise distribution, and ii) Noise2Self and similar cross-validation methods that require very mild knowledge about the noise distribution. The first class of methods tends to be impractical, as the noise level is often unknown in real-world applications, and the second class is often suboptimal compared to supervised learning.In this paper, we provide a theoretical framework that characterizes this expressivity-robustness trade-off and propose a new approach based on SURE, but unlike the standard SURE, does not require knowledge about the noise level. Throughout a series of experiments, we show that the proposed estimator outperforms other existing self-supervised methods on various imaging inverse problems.

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

Jonathan Kahana, Eliahu Horwitz, Imri Shuval, Yedid Hoshen

Weight space learning aims to extract information about a neural network, such as its training dataset or generalization error. Recent approaches learn directly from model weights, but this presents many challenges as weights are high-dimensional and include permutation symmetries between neurons. An alternative approach, Probing, represents a model by passing a set of learned inputs (probes) through the model, and training a predictor on top of the corresponding outputs. Although probing is typically not used as a stand alone approach, our preliminary experiment found that a vanilla probing baseline worked surprisingly well. However, we discover that current probe learning strategies are ineffective. We therefore propose Deep Linear Probe Generators (ProbeGen), a simple and effective modification to probing approaches. ProbeGen adds a shared generator module with a deep linear architecture, providing an inductive bias towards structured probes thus reducing overfitting. While simple, ProbeGen performs significantly better than the state-of-the-art and is very efficient, requiring between 30 to 1000 times fewer FLOPs than other top approaches.

Deep Learning · Generative Models and Autoencoders

Jiatao Gu, Yuyang Wang, Yizhe Zhang, Qihang Zhang, Dinghuai Zhang, Navdeep Jaitly, Joshua Susskind, Shuangfei Zhai

Diffusion models have become the dominant approach for visual generation. They are trained by denoising a Markovian process which gradually adds noise to the input. We argue that the Markovian property limits the model’s ability to fully utilize the generation trajectory, leading to inefficiencies during training and inference. In this paper, we propose DART, a transformer-based model that unifies autoregressive (AR) and diffusion within a non-Markovian framework. DART iteratively denoises image patches spatially and spectrally using an AR model that has the same architecture as standard language models. DART does not rely on image quantization, which enables more effective image modeling while maintaining flexibility. Furthermore, DART seamlessly trains with both text and image data in a unified model. Our approach demonstrates competitive performance on class-conditioned and text-to-image generation tasks, offering a scalable, efficient alternative to traditional diffusion models. Through this unified framework, DART sets a new benchmark for scalable, high-quality image synthesis.

Applications · Physics

Huaguan Chen, Yang Liu, Hao Sun

Accurately predicting fluid dynamics and evolution has been a long-standing challenge in physical sciences. Conventional deep learning methods often rely on the nonlinear modeling capabilities of neural networks to establish mappings between past and future states, overlooking the fluid dynamics, or only modeling the velocity field, neglecting the coupling of multiple physical quantities. In this paper, we propose a new physics-informed learning approach that incorporates coupled physical quantities into the prediction process to assist with forecasting. Central to our method lies in the discretization of physical equations, which are directly integrated into the model architecture and loss function. This integration enables the model to provide robust, long-term future predictions. By incorporating physical equations, our model demonstrates temporal extrapolation and spatial generalization capabilities. Experimental results show that our approach achieves the state-of-the-art performance in spatiotemporal prediction across both numerical simulations and real-world extreme-precipitation nowcasting benchmarks.

Deep Learning · Generative Models and Autoencoders

Sherwin Bahmani, Ivan Skorokhodov, Aliaksandr Siarohin, Willi Menapace, Guocheng Qian, Michael Vasilkovsky, Hsin-Ying Lee, Chaoyang Wang, Jiaxu Zou, Andrea Tagliasacchi 等

Modern text-to-video synthesis models demonstrate coherent, photorealistic generation of complex videos from a text description. However, most existing models lack fine-grained control over camera movement, which is critical for downstream applications related to content creation, visual effects, and 3D vision. Recently, new methods demonstrate the ability to generate videos with controllable camera poses---these techniques leverage pre-trained U-Net-based diffusion models that explicitly disentangle spatial and temporal generation. Still, no existing approach enables camera control for new, transformer-based video diffusion models that process spatial and temporal information jointly. Here, we propose to tame video transformers for 3D camera control using a ControlNet-like conditioning mechanism that incorporates spatiotemporal camera embeddings based on Plucker coordinates. The approach demonstrates state-of-the-art performance for controllable video generation after fine-tuning on the RealEstate10K dataset. To the best of our knowledge, our work is the first to enable camera control for transformer-based video diffusion models.

Deep Learning · Generative Models and Autoencoders

Shivam Gupta, Linda Cai, Sitan Chen

Sampling algorithms play an important role in controlling the quality and runtime of diffusion model inference. In recent years, a number of works (Chen et al., 2023c;b; Benton et al., 2023; Lee et al., 2022) have analyzed algorithms for diffusion sampling with provable guarantees; these works show that for essentially any data distribution, one can approximately sample in polynomial time given a sufficiently accurate estimate of its score functions at different noise levels. In this work, we propose a new scheme inspired by Shen and Lee's randomized midpoint method for log-concave sampling (Shen & Lee, 2019). We prove that this approach achieves the best known dimension dependence for sampling from arbitrary smooth distributions in total variation distance ($\widetilde O(d^{5/12})$ compared to $\widetilde O(\sqrt{d})$ from prior work). We also show that our algorithm can be parallelized to run in only $\widetilde O(\log^2 d)$ parallel rounds, constituting the first provable guarantees for parallel sampling with diffusion models. As a byproduct of our methods, for the well-studied problem of log-concave sampling in total variation distance, we give an algorithm and simple analysis achieving dimension dependence $\widetilde O(d^{5/12})$ compared to $\widetilde O(\sqrt{d})$ from prior work.

Probabilistic Methods · Variational Inference

Caleb Dahlke, Jason Pacheco

Mutual Information (MI) is a fundamental measure of dependence between random variables, but its practical application is limited because it is difficult to calculate in many circumstances. Variational methods offer one approach by introducing an approximate distribution to create various bounds on MI, which in turn is an easier optimization problem to solve. In practice, the variational distribution chosen is often a Gaussian, which is convenient but lacks flexibility in modeling complicated distributions. In this paper, we introduce new classes of variational estimators based on Normalizing Flows that extend the previous Gaussian-based variational estimators. Our new estimators maintain many of the same theoretical guarantees while simultaneously enhancing the expressivity of the variational distribution. We experimentally verify that our new methods are effective on large MI problems where discriminative-based estimators, such as MINE and InfoNCE, are fundamentally limited. Furthermore, we compare against a diverse set of benchmarking tests to show that the flow-based estimators often perform as well, if not better, than the discriminative-based counterparts. Finally, we demonstrate how these estimators can be effectively utilized in the Bayesian Optimal Experimental Design setting for online sequential decision making.

Theory · Domain Adaptation and Transfer Learning

Xue Han, Yitong Wang, Junlan Feng, wenchun.gao, Qian Hu, Chao Deng

Large-scale pre-trained language models (PLMs) require significant computational resources to train from scratch on large volumes of data. But in the real world, emerging data from diverse sources may not be initially available for pre-training. Recent studies on lifelong learning have tried to solve this problem by exploring the use of model growth techniques to effectively incorporate new knowledge without the need for complete re-training. However, model growth approaches utilized have issues with growth operators that do not ensure strict function preservation or growth schedules that only include a few growth dimensions, reducing lifelong learning's effect. Furthermore, existing approaches often assume that emerging data has the same distribution as pre-training data, causing catastrophic forgetting of previously acquired knowledge. To address the aforementioned issues, we introduce LOIRE, a framework for lifelong learning that enables PLMs to effectively grow their capacity using incremental data. LOIRE employs growth operators for all feasible dimensions and a growth schedule to generate the optimal expansion sequence in the field of lifelong learning. Specifically, we present a novel plug-in layer growth operator with residual connections that skip the newly added layer during initial training while ensuring function preservation. We additionally propose an iterative distillation strategy for LOIRE that allows an intermediate model in the growth stages to switch between being a student and a teacher, reducing catastrophic forgetting during growth. Experiments show that LOIRE can reduce computational expenses by an average of 29.22\% while retaining equivalent or better downstream performance.

Optimization · Learning for Optimization

Sirui Li, Janardhan Kulkarni, Ishai Menache, Cathy Wu, Beibin Li

Mixed Integer Linear Programming (MILP) is essential for modeling complex decision-making problems but faces challenges in computational tractability and interpretability. Current deep learning approaches for MILP focus on specific problem classes and do not generalize to unseen classes. To address this shortcoming, we take a foundation model training approach, where we train a single deep learning model on a diverse set of MILP problems to generalize across problem classes. As existing datasets for MILP lack diversity and volume, we introduce MILP-Evolve, a novel LLM-based evolutionary framework that is capable of generating a large set of diverse MILP classes with an unlimited amount of instances. We study our methodology on three key learning tasks that capture diverse aspects of MILP: (1) integrality gap prediction, (2) learning to branch, and (3) a new task of aligning MILP instances with natural language descriptions. Our empirical results show that models trained on the data generated by MILP-Evolve achieve significant improvements on unseen problems, including MIPLIB benchmarks. Our work highlights the potential of moving towards a foundation model approach for MILP that can generalize to a broad range of MILP problem classes. Our code and data are publicly available at https://github.com/microsoft/OptiGuide.

Deep Learning · Generative Models and Autoencoders

Zijing Ou, Mingtian Zhang, Andi Zhang, Tim Xiao, Yingzhen Li, David Barber

The probabilistic diffusion model has become highly effective across various domains. Typically, sampling from a diffusion model involves using a denoising distribution characterized by a Gaussian with a learned mean and either fixed or learned covariances. In this paper, we leverage the recently proposed covariance moment matching technique and introduce a novel method for learning the diagonal covariances. Unlike traditional data-driven covariance approximation approaches, our method involves directly regressing the optimal analytic covariance using a new, unbiased objective named Optimal Covariance Matching (OCM). This approach can significantly reduce the approximation error in covariance prediction. We demonstrate how our method can substantially enhance the sampling efficiency, recall rate and likelihood of both diffusion models and latent diffusion models.

Applications · Neuroscience, Cognitive Science

Mohammad Bashiri, Luca Baroni, Ján Antolík, Fabian Sinz

Understanding how sensory neurons exhibit selectivity to certain features and invariance to others is central to uncovering the computational principles underlying robustness and generalization in visual perception. Most existing methods for characterizing selectivity and invariance identify single or finite discrete sets of stimuli. Since these are only isolated measurements from an underlying continuous manifold, characterizing invariance properties accurately and comparing them across neurons with varying receptive field size, position, and orientation, becomes challenging. Consequently, a systematic analysis of invariance types at the population level remains under-explored. Building on recent advances in learning continuous invariance manifolds, we introduce a novel method to accurately identify and align invariance manifolds of visual sensory neurons, overcoming these challenges. Our approach first learns the continuous invariance manifold of stimuli that maximally excite a neuron modeled by a response-predicting deep neural network. It then learns an affine transformation on the pixel coordinates such that the same manifold activates another neuron as strongly as possible, effectively aligning their invariance manifolds spatially. This alignment provides a principled way to quantify and compare neuronal invariances irrespective of receptive field differences. Using simulated neurons, we demonstrate that our method accurately learns and aligns known invariance manifolds, robustly identifying functional clusters. When applied to macaque V1 neurons, it reveals functional clusters of neurons, including simple and complex cells. Overall, our method enables systematic, quantitative exploration of the neural invariance landscape, to gain new insights into the functional properties of visual sensory neurons.

Deep Learning · Large Language Models

Shengran Hu, Cong Lu, Jeff Clune

Researchers are investing substantial effort in developing powerful general-purpose agents, wherein Foundation Models are used as modules within agentic systems (e.g. Chain-of-Thought, Self-Reflection, Toolformer). However, the history of machine learning teaches us that hand-designed solutions are eventually replaced by learned solutions. We describe a newly forming research area, Automated Design of Agentic Systems (ADAS), which aims to automatically create powerful agentic system designs, including inventing novel building blocks and/or combining them in new ways. We further demonstrate that there is an unexplored yet promising approach within ADAS where agents can be defined in code and new agents can be automatically discovered by a meta agent programming ever better ones in code. Given that programming languages are Turing Complete, this approach theoretically enables the learning of any possible agentic system: including novel prompts, tool use, workflows, and combinations thereof. We present a simple yet effective algorithm named Meta Agent Search to demonstrate this idea, where a meta agent iteratively programs interesting new agents based on an ever-growing archive of previous discoveries. Through extensive experiments across multiple domains including coding, science, and math, we show that our algorithm can progressively invent agents with novel designs that greatly outperform state-of-the-art hand-designed agents. Importantly, we consistently observe the surprising result that agents invented by Meta Agent Search maintain superior performance even when transferred across domains and models, demonstrating their robustness and generality. Provided we develop it safely, our work illustrates the potential of an exciting new research direction toward automatically designing ever-more powerful agentic systems to benefit humanity.

Mohammad Bashiri, Luca Baroni, Ján Antolík, Fabian Sinz

Understanding how sensory neurons exhibit selectivity to certain features and invariance to others is central to uncovering the computational principles underlying robustness and generalization in visual perception. Most existing methods for characterizing selectivity and invariance identify single or finite discrete sets of stimuli. Since these are only isolated measurements from an underlying continuous manifold, characterizing invariance properties accurately and comparing them across neurons with varying receptive field size, position, and orientation, becomes challenging. Consequently, a systematic analysis of invariance types at the population level remains under-explored. Building on recent advances in learning continuous invariance manifolds, we introduce a novel method to accurately identify and align invariance manifolds of visual sensory neurons, overcoming these challenges. Our approach first learns the continuous invariance manifold of stimuli that maximally excite a neuron modeled by a response-predicting deep neural network. It then learns an affine transformation on the pixel coordinates such that the same manifold activates another neuron as strongly as possible, effectively aligning their invariance manifolds spatially. This alignment provides a principled way to quantify and compare neuronal invariances irrespective of receptive field differences. Using simulated neurons, we demonstrate that our method accurately learns and aligns known invariance manifolds, robustly identifying functional clusters. When applied to macaque V1 neurons, it reveals functional clusters of neurons, including simple and complex cells. Overall, our method enables systematic, quantitative exploration of the neural invariance landscape, to gain new insights into the functional properties of visual sensory neurons.

Deep Learning · Large Language Models

Cong Lu, Shengran Hu, Jeff Clune

Go-Explore is a powerful family of algorithms designed to solve hard-exploration problems built on the principle of archiving discovered states, and iteratively returning to and exploring from the most promising states. This approach has led to superhuman performance across a wide variety of challenging problems including Atari games and robotic control, but requires manually designing heuristics to guide exploration (i.e., determine which states to save and explore from, and what actions to consider next), which is time-consuming and infeasible in general. To resolve this, we propose Intelligent Go-Explore (IGE) which greatly extends the scope of the original Go-Explore by replacing these handcrafted heuristics with the intelligence and internalized human notions of interestingness captured by giant pretrained foundation models (FMs). This provides IGE with a human-like ability to instinctively identify how interesting or promising any new state is (e.g., discovering new objects, locations, or behaviors), even in complex environments where heuristics are hard to define. Moreover, IGE offers the exciting opportunity to recognize and capitalize on serendipitous discoveries---states encountered during exploration that are valuable in terms of exploration, yet where what makes them interesting was not anticipated by the human user. We evaluate our algorithm on a diverse range of language and vision-based tasks that require search and exploration. Across these tasks, IGE strongly exceeds classic reinforcement learning and graph search baselines, and also succeeds where prior state-of-the-art FM agents like Reflexion completely fail. Overall, Intelligent Go-Explore combines the tremendous strengths of FMs and the powerful Go-Explore algorithm, opening up a new frontier of research into creating more generally capable agents with impressive exploration capabilities. All our code is open-sourced at: https://github.com/conglu1997/intelligent-go-explore.

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.