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Probabilistic Methods · Everything Else

Dharmesh Tailor, Alvaro Correia, Eric Nalisnick, Christos Louizos

Uncertainty quantification is an important prerequisite for the deployment of deep learning models in safety-critical areas. Yet, this hinges on the uncertainty estimates being useful to the extent the prediction intervals are well-calibrated and sharp. In the absence of inherent uncertainty estimates (e.g. pretrained models predicting only point estimates), popular approaches that operate post-hoc include Laplace’s method and split conformal prediction (split-CP). However, Laplace’s method can be miscalibrated when the model is misspecified and split-CP requires sample splitting, and thus comes at the expense of statistical efficiency. In this work, we construct prediction intervals for neural network regressors post-hoc without held-out data. This is achieved by approximating the full conformal prediction method (full-CP). Whilst full-CP nominally requires retraining the model for every test point and candidate label, we propose to train just once and locally perturb model parameters using Gauss-Newton influence to approximate the effect of retraining. Coupled with linearization of the network, we express the absolute residual nonconformity score as a piecewise linear function of the candidate label allowing for an efficient procedure that avoids the exhaustive search over the output space. On standard regression benchmarks and bounding box localization, we show the resulting prediction intervals are locally-adaptive and often tighter than those of split-CP.

Peihao Wang, Ruisi Cai, Yuehao Wang, Jiajun Zhu, Pragya Srivastava, Zhangyang Wang, Pan Li

Structured State Space Models (SSMs) have emerged as alternatives to transformers.While SSMs are often regarded as effective in capturing long-sequence dependencies, we rigorously demonstrate that they are inherently limited by strong recency bias.Our empirical studies also reveal that this bias impairs the models' ability to recall distant information and introduces robustness issues. Our scaling experiments then discovered that deeper structures in SSMs can facilitate the learning of long contexts.However, subsequent theoretical analysis reveals that as SSMs increase in depth, they exhibit another inevitable tendency toward over-smoothing, e.g., token representations becoming increasingly indistinguishable.This *fundamental dilemma* between recency and over-smoothing hinders the scalability of existing SSMs. Inspired by our theoretical findings, we propose to *polarize* two channels of the state transition matrices in SSMs, setting them to zero and one, respectively, simultaneously addressing recency bias and over-smoothing.Experiments demonstrate that our polarization technique consistently enhances the associative recall accuracy of long-range tokens and unlocks SSMs to benefit further from deeper architectures.All source codes are released at https://github.com/VITA-Group/SSM-Bottleneck.

Applications · Neuroscience, Cognitive Science

Dominik Straub, Tobias Fabian Niehues, Jan Peters, Constantin Rothkopf

Bayesian observer and actor models have provided normative explanations for many behavioral phenomena in perception, sensorimotor control, and other areas of cognitive science and neuroscience. They attribute behavioral variability and biases to interpretable entities such as perceptual and motor uncertainty, prior beliefs, and behavioral costs. However, when extending these models to more naturalistic tasks with continuous actions, solving the Bayesian decision-making problem is often analytically intractable. Inverse decision-making, i.e. performing inference over the parameters of such models given behavioral data, is computationally even more difficult. Therefore, researchers typically constrain their models to easily tractable components, such as Gaussian distributions or quadratic cost functions, or resort to numerical approximations. To overcome these limitations, we amortize the Bayesian actor using a neural network trained on a wide range of parameter settings in an unsupervised fashion. Using the pre-trained neural network enables performing efficient gradient-based Bayesian inference of the Bayesian actor model's parameters. We show on synthetic data that the inferred posterior distributions are in close alignment with those obtained using analytical solutions where they exist. Where no analytical solution is available, we recover posterior distributions close to the ground truth. We then show how our method allows for principled model comparison and how it can be used to disentangle factors that may lead to unidentifiabilities between priors and costs. Finally, we apply our method to empirical data from three sensorimotor tasks and compare model fits with different cost functions to show that it can explain individuals' behavioral patterns.

Deep Learning · Everything Else

Jie Ren, Pin-Yu Chen, Ren Wang

Understanding the loss landscapes of neural networks (NNs) is critical for optimizing model performance. Previous research has identified the phenomenon of mode connectivity on curves, where two well-trained NNs can be connected by a continuous path in parameter space where the path maintains nearly constant loss. In this work, we extend the concept of mode connectivity to explore connectivity on surfaces, significantly broadening its applicability and unlocking new opportunities. While initial attempts to connect models via linear surfaces in parameter space were unsuccessful, we propose a novel optimization technique that consistently discovers Bézier surfaces with low-loss and high-accuracy connecting multiple NNs in a nonlinear manner. We further demonstrate that even without optimization, mode connectivity exists in certain cases of Bézier surfaces, where the models are carefully selected and combined linearly. This approach provides a deeper and more comprehensive understanding of the loss landscape and offers a novel way to identify models with enhanced performance for model averaging and output ensembling. We demonstrate the effectiveness of our method on CIFAR-10, CIFAR-100, and Tiny-ImageNet datasets using VGG16, ResNet18, and ViT architectures.

Reinforcement Learning · Batch/Offline

Qingmao Yao, Zhichao Lei, Tianyuan Chen, Ziyue Yuan, Xuefan Chen, Jianxiang Liu, Faguo Wu, Xiao Zhang

Offline Reinforcement Learning (RL) struggles with distributional shifts, leading to the $Q$-value overestimation for out-of-distribution (OOD) actions. Existing methods address this issue by imposing constraints; however, they often become overly conservative when evaluating OOD regions, which constrains the $Q$-function generalization. This over-constraint issue results in poor $Q$-value estimation and hinders policy improvement. In this paper, we introduce a novel approach to achieve better $Q$-value estimation by enhancing $Q$-function generalization in OOD regions within Convex Hull and its Neighborhood (CHN). Under the safety generalization guarantees of the CHN, we propose the Smooth Bellman Operator (SBO), which updates OOD $Q$-values by smoothing them with neighboring in-sample $Q$-values. We theoretically show that SBO approximates true $Q$-values for both in-sample and OOD actions within the CHN. Our practical algorithm, Smooth Q-function OOD Generalization (SQOG), empirically alleviates the over-constraint issue, achieving near-accurate $Q$-value estimation. On the D4RL benchmarks, SQOG outperforms existing state-of-the-art methods in both performance and computational efficiency. Code is available at <https://github.com/yqpqry/SQOG>.

Reinforcement Learning · Batch/Offline

Tianyuan Chen, Ronglong Cai, Faguo Wu, Xiao Zhang

Offline reinforcement learning (RL) aims to learn from static datasets and thus faces the challenge of value estimation errors for out-of-distribution actions. The in-sample learning scheme addresses this issue by performing implicit TD backups that does not query the values of unseen actions. However, pre-existing in-sample value learning and policy extraction methods suffer from over-regularization, limiting their performance on suboptimal or compositional datasets. In this paper, we analyze key factors in in-sample learning that might potentially hinder the use of a milder constraint. We propose Actor-Critic with Temperature adjustment and In-sample Value Ensemble (ACTIVE), a novel in-sample offline RL algorithm that leverages an ensemble of $V$-functions for critic training and adaptively adjusts the constraint level using dual gradient descent. We theoretically show that the $V$-ensemble suppresses the accumulation of initial value errors, thereby mitigating overestimation. Our experiments on the D4RL benchmarks demonstrate that ACTIVE alleviates overfitting of value functions and outperforms existing in-sample methods in terms of learning stability and policy optimality.

Probabilistic Methods · Everything Else

Feng Liu, Faguo Wu, Xiao Zhang

Deep learning methods incorporate PDE residuals as the loss function for solving Fokker-Planck equations, and usually impose the proper normalization condition to avoid a trivial solution. However, soft constraints require careful balancing of multi-objective loss functions, and specific network architectures may limit representation capacity under hard constraints. In this paper, we propose a novel framework: Fokker-Planck neural network (FPNN) that adopts a score PDE loss to decouple the score learning and the density normalization into two stages. Our method allows free-form network architectures to model the unnormalized density and strictly satisfy normalization constraints by post-processing. We demonstrate the effectiveness on various high-dimensional steady-state Fokker-Planck (SFP) equations, achieving superior accuracy and over a 20$\times$ speedup compared to state-of-the-art methods. Without any labeled data, FPNNs achieve the mean absolute percentage error (MAPE) of 11.36%, 13.87% and 12.72% for 4D Ring, 6D Unimodal and 6D Multi-modal problems respectively, requiring only 256, 980, and 980 parameters. Experimental results highlights the potential as a universal fast solver for handling more than 20-dimensional SFP equations, with great gains in efficiency, accuracy, memory and computational resource usage.

Reinforcement Learning · Deep RL

Buqing Nie, Yangqing Fu, Yue Gao

Reinforcement Learning (RL) has achieved remarkable success in various continuous control tasks, such as robot manipulation and locomotion.Different to mainstream RL which makes decisions at individual steps, recent studies have incorporated action repetition into RL, achieving enhanced action persistence with improved sample efficiency and superior performance.However, existing methods treat all action dimensions as a whole during repetition, ignoring variations among them.This constraint leads to inflexibility in decisions, which reduces policy agility with inferior effectiveness. In this work, we propose a novel repetition framework called SDAR, which implements Spatially Decoupled Action Repetition through performing closed-loop act-or-repeat selection for each action dimension individually.SDAR achieves more flexible repetition strategies, leading to an improved balance between action persistence and diversity.Compared to existing repetition frameworks, SDAR is more sample efficient with higher policy performance and reduced action fluctuation.Experiments are conducted on various continuous control scenarios, demonstrating the effectiveness of spatially decoupled repetition design proposed in this work.

Applications · Physics

Wenhan Gao, Ruichen Xu, Yuefan Deng, Yi Liu

In recent years, neural operators have emerged as a prominent approach for learning mappings between function spaces, such as the solution operators of parametric PDEs. A notable example is the Fourier Neural Operator (FNO), which models the integral kernel as a convolution operator and uses the Convolution Theorem to learn the kernel directly in the frequency domain. The parameters are decoupled from the resolution of the data, allowing the FNO to take inputs of different resolutions.However, training at a lower resolution and inferring at a finer resolution does not guarantee consistent performance, nor can fine details, present only in fine-scale data, be learned solely from coarse data. In this work, we address this misconception by defining and examining the discretization mismatch error: the discrepancy between the outputs of the neural operator when using different discretizations of the input data. We demonstrate that neural operators may suffer from discretization mismatch errors that hinder their effectiveness when inferred on data with resolutions different from that of the training data or when trained on data with varying resolutions. As neural operators underpin many critical cross-resolution scientific tasks, such as climate modeling and fluid dynamics, understanding discretization mismatch errors is essential. Based on our findings, we propose a Cross-Resolution Operator-learning Pipeline that is free of aliasing and discretization mismatch errors, enabling efficient cross-resolution and multi-spatial-scale learning, and resulting in superior performance.

Deep Learning · Robustness

Minxing Zhang, Michael Backes, Xiao Zhang

This paper revisits the robust overfitting phenomenon of adversarial training. Observing that models with better robust generalization performance are less certain in predicting adversarially generated training inputs, we argue that overconfidence in predicting adversarial examples is a potential cause. Therefore, we propose a formal definition of adversarial certainty that captures the variance of the model's predicted logits on adversarial examples and hypothesize that generating adversarial examples after the optimization of decreasing adversarial certainty improves robust generalization. Our theoretical analysis of synthetic distributions characterizes the connection between adversarial certainty and robust generalization. Accordingly, built upon the notion of adversarial certainty, we develop a general method to search for models that can generate training-time adversarial inputs with reduced certainty, while maintaining the model's capability in distinguishing adversarial examples. Extensive experiments on image benchmarks demonstrate that our method effectively learns models with consistently improved robustness and mitigates robust overfitting, confirming the importance of generating less certain adversarial examples for robust generalization. Our implementations are available as open-source code at: \url{https://github.com/TrustMLRG/AdvCertainty}.

Applications · Robotics

Chenrui Tie, Yue Chen, Ruihai Wu, Boxuan Dong, Zeyi Li, Chongkai Gao, Hao Dong

Imitation learning, e.g., diffusion policy, has been proven effective in various robotic manipulation tasks.However, extensive demonstrations are required for policy robustness and generalization.To reduce the demonstration reliance, we leverage spatial symmetry and propose ET-SEED, an efficient trajectory-level SE(3) equivariant diffusion model for generating action sequences in complex robot manipulation tasks.Further, previous equivariant diffusion models require the per-step equivariance in the Markov process, making it difficult to learn policy under such strong constraints.We theoretically extend equivariant Markov kernels and simplify the condition of equivariant diffusion process, thereby significantly improving training efficiency for trajectory-level SE(3) equivariant diffusion policy in an end-to-end manner.We evaluate ET-SEED on representative robotic manipulation tasks, involving rigid body, articulated and deformable object.Experiments demonstrate superior data efficiency and manipulation proficiency of our proposed method,as well as its ability to generalize to unseen configurations with only a few demonstrations. Website: https://et-seed.github.io/

Optimization · Sampling and Optimization

Klas Wijk, Ricardo Vinuesa, Hossein Azizpour

Are score function estimators a viable approach to learning with $k$-subset sampling? Sampling $k$-subsets is a fundamental operation that is not amenable to differentiable parametrization, impeding gradient-based optimization. Previous work has favored approximate pathwise gradients or relaxed sampling, dismissing score function estimators because of their high variance. Inspired by the success of score function estimators in variational inference and reinforcement learning, we revisit them for $k$-subset sampling. We demonstrate how to efficiently compute the distribution's score function using a discrete Fourier transform and reduce the estimator's variance with control variates. The resulting estimator provides both $k$-hot samples and unbiased gradient estimates while being applicable to non-differentiable downstream models, unlike existing methods. We validate our approach experimentally and find that it produces results comparable to those of recent state-of-the-art pathwise gradient estimators across a range of tasks.

Tobias Gessler, Tin Dizdarevic, Ani Calinescu, Benjamin Ellis, Andrei Lupu, Jakob Foerster

AI agents hold the potential to transform everyday life by helping humans achieve their goals.To do this successfully, agents need to be able to coordinate with novel partners without prior interaction, a setting known as zero-shot coordination (ZSC).Overcooked has become one of the most popular benchmarks for evaluating coordination capabilities of AI agents and learning algorithms.In this work, we investigate the origins of ZSC challenges in Overcooked.We introduce a state augmentation mechanism which mixes states that might be encountered when paired with unknown partners into the training distribution, reducing the out-of-distribution challenge associated with ZSC.We show that independently trained agents under this algorithm coordinate successfully in Overcooked.Our results suggest that ZSC failure can largely be attributed to poor state coverage under self-play rather than more sophisticated coordination challenges. The Overcooked environment is therefore not suitable as a ZSC benchmark.To address these shortcomings, we introduce OvercookedV2, a new version of the benchmark, which includes asymmetric information and stochasticity, facilitating the creation of interesting ZSC scenarios.To validate OvercookedV2, we conduct experiments demonstrating that mere exhaustive state coverage is insufficient to coordinate well. Finally, we use OvercookedV2 to build a new range of coordination challenges, including ones that require test time protocol formation, and we demonstrate the need for new coordination algorithms that can adapt online.We hope that OvercookedV2 will help benchmark the next generation of ZSC algorithms and advance collaboration between AI agents and humans.

Applications · Computer Vision

Melissa Hall, Michal Drozdzal, Oscar Mañas, Pietro Astolfi, Jack Urbanek, Adina Williams, Aishwarya Agrawal, Candace Ross, Adriana Romero-Soriano

Impressive advances in text-to-image (T2I) generative models have yielded a plethora of high performing models which are able to generate aesthetically appealing, photorealistic images. Despite the progress, these models still struggle to produce images that are consistent with the input prompt, oftentimes failing to capture object quantities, relations and attributes properly. Existing solutions to improve prompt-image consistency suffer from the following challenges: (1) they oftentimes require model fine-tuning, (2) they only focus on nearby prompt samples, and (3) they are affected by unfavorable trade-offs among image quality, representation diversity, and prompt-image consistency. In this paper, we address these challenges and introduce a T2I optimization-by-prompting framework, OPT2I, which leverages a large language model (LLM) to improve prompt-image consistency in T2I models. Our framework starts from a user prompt and iteratively generates revised prompts with the goal of maximizing a consistency score. Our extensive validation on two datasets, MSCOCO and PartiPrompts, shows that OPT2I can boost the initial consistency score by up to 24.9% in terms of DSG score while preserving the FID and increasing the recall between generated and real data. Our work paves the way toward building more reliable and robust T2I systems by harnessing the power of LLMs.

Deep Learning · Large Language Models

Diego Calanzone, Stefano Teso, Antonio Vergari

Current large language models (LLMs) are far from reliable: they are prone to generate non-factual information and, more crucially, to contradict themselves when prompted to reason about relations between real entities of the world. These problems are currently addressed with large scale fine-tuning or by delegating consistent reasoning to external tools. In this work, we strive for a middle ground and leverage a training objective based on a principled neuro-symbolic loss that teaches a LLM to be consistent with external knowledge in the form of a set of facts and rules. Fine-tuning with such a loss on a limited set of facts enables our LLMs to be more logically consistent than previous baselines for a given constraint. Our approach also allows to easily combine multiple logical constraints at once in a principled way, delivering LLMs that are more consistent w.r.t. all the selected rules. Moreover, our method allows LLMs to extrapolate to unseen but semantically similar factual knowledge, represented in unseen datasets, more systematically.

Social Aspects · Accountability, Transparency and Interpretability

Nicolas Yax, Pierre-Yves Oudeyer, Stefano Palminteri

This paper introduces PhyloLM, a method adapting phylogenetic algorithms to Large Language Models (LLMs) to explore whether and how they relate to each other and to predict their performance characteristics. Our method calculates a phylogenetic distance metric based on the similarity of LLMs' output. The resulting metric is then used to construct dendrograms, which satisfactorily capture known relationships across a set of 111 open-source and 45 closed models. Furthermore, our phylogenetic distance predicts performance in standard benchmarks, thus demonstrating its functional validity and paving the way for a time and cost-effective estimation of LLM capabilities. To sum up, by translating population genetic concepts to machine learning, we propose and validate a tool to evaluate LLM development, relationships and capabilities, even in the absence of transparent training information.

Deep Learning · Large Language Models

Chenglong Kang, Xiaoyi Liu, Fei Guo

Development of robust and effective strategies for retrosynthetic planning requires a deep understanding of the synthesis process. A critical step in achieving this goal is accurately identifying synthetic intermediates. Current machine learning-based methods often overlook the valuable context from the overall route, focusing only on predicting reactants from the product, requiring cost annotations for every reaction step, and ignoring the multi-faced nature of molecular, resulting in inaccurate synthetic route predictions. Therefore, we introduce RetroInText, an advanced end-to-end framework based on a multimodal Large Language Model (LLM), featuring in-context learning with TEXT descriptions of synthetic routes. First, RetroInText including ChatGPT presents detailed descriptions of the reaction procedure. It learns the distinct compound representations in parallel with corresponding molecule encoders to extract multi-modal representations including 3D features. Subsequently, we propose an attention-based mechanism that offers a fusion module to complement these multi-modal representations with in-context learning and a fine-tuned language model for a single-step model. As a result, RetroInText accurately represents and effectively captures the complex relationship between molecules and the synthetic route. In experiments on the USPTO pathways dataset RetroBench, RetroInText outperforms state-of-the-art methods, achieving up to a 5% improvement in Top-1 test accuracy, particularly for long synthetic routes. These results demonstrate the superiority of RetroInText by integrating with context information over routes. They also demonstrate its potential for advancing pathway design and facilitating the development of organic chemistry. Code is available at https://github.com/guofei-tju/RetroInText.

Deep Learning · Large Language Models

Armin Thomas, Rom Parnichkun, Alexander Amini, Stefano Massaroli, Michael Poli

Iterative improvement of model architectures is fundamental to deep learning: Transformers first enabled scaling, and recent advances in model hybridization have pushed the quality-efficiency frontier. However, optimizing architectures remains challenging and expensive, with a variety of automated or manual approaches that fall short, due to limited progress in the design of search spaces and due to the simplicity of resulting patterns and heuristics. In this work, we propose a new approach for the synthesis of tailored architectures (STAR). Our approach combines a novel search space based on the theory of linear input-varying systems, supporting a hierarchical numerical encoding into architecture genomes. STAR genomes are automatically refined and recombined with gradient-free, evolutionary algorithms to optimize for multiple model quality and efficiency metrics. Using STAR, we optimize large populations of new architectures, leveraging diverse computational units and interconnection patterns, improving over highly-optimized Transformers and striped hybrid models on the frontier of quality, parameter size, and inference cache for autoregressive language modeling.

Deep Learning · Generative Models and Autoencoders

Joshua Kazdan, Hao Sun, Jiaqi Han, Felix Petersen, Frederick Vu, Stefano Ermon

Diffusion models have a tendency to exactly replicate their training data, especially when trained on small datasets. Most prior work has sought to mitigate this problem by imposing differential privacy constraints or masking parts of the training data, resulting in a notable substantial decrease in image quality. We present CPSample, a method that modifies the sampling process to prevent training data replication while preserving image quality. CPSample utilizes a classifier that is trained to overfit on random binary labels attached to the training data. CPSample then uses classifier guidance to steer the generation process away from the set of points that can be classified with high certainty, a set that includes the training data. CPSample achieves FID scores of 4.97 and 2.97 on CIFAR-10 and CelebA-64, respectively, without producing exact replicates of the training data. Unlike prior methods intended to guard the training images, CPSample only requires training a classifier rather than retraining a diffusion model, which is computationally cheaper. Moreover, our technique provides diffusion models with greater robustness against membership inference attacks, wherein an adversary attempts to discern which images were in the model's training dataset. We show that CPSample behaves like a built-in rejection sampler, and we demonstrate its capabilities to prevent mode collapse in Stable Diffusion.

Miscellaneous Aspects of Machine Learning · Everything Else

Cuong Nguyen, Thanh-Toan Do, Gustavo Carneiro

Recent progress in machine learning research is gradually shifting its focus towards *human-AI cooperation* due to the advantages of exploiting the reliability of human experts and the efficiency of AI models. One of the promising approaches in human-AI cooperation is *learning to defer* (L2D), where the system analyses the input data and decides to make its own decision or defer to human experts. Although L2D has demonstrated state-of-the-art performance, in its standard setting, L2D entails a severe limitation: all human experts must annotate the whole training dataset of interest, resulting in a time-consuming and expensive annotation process that can subsequently influence the size and diversity of the training set. Moreover, the current L2D does not have a principled way to control workload distribution among human experts and the AI classifier, which is critical to optimise resource allocation. We, therefore, propose a new probabilistic modelling approach inspired by the mixture-of-experts, where the Expectation - Maximisation algorithm is leverage to address the issue of missing expert's annotations. Furthermore, we introduce a constraint, which can be solved efficiently during the E-step, to control the workload distribution among human experts and the AI classifier. Empirical evaluation on synthetic and real-world datasets shows that our proposed probabilistic approach performs competitively, or surpasses previously proposed methods assessed on the same benchmarks.