Learning to Edit Visual Programs with Self-Supervision

visual program induction;program synthesis;visual programs;inverse graphics

Summary: For the task of visual program induction, we design a network that learns how to edit visual programs and is trained in a self-supervised bootstrapping paradigm.

Abstract: We design a system that learns how to edit visual programs. Our edit network consumes a complete input program and a visual target. From this input, we task our network with predicting a local edit operation that could be applied to the input program to improve its similarity to the target. In order to apply this scheme for domains that lack program annotations, we develop a self-supervised learning approach that integrates this edit network into a bootstrapped finetuning loop along with a network that predicts entire programs in one-shot. Our joint finetuning scheme, when coupled with an inference procedure that initializes a population from the one-shot model and evolves members of this population with the edit network, helps to infer more accurate visual programs. Over multiple domains, we experimentally compare our method against the alternative of using only the one-shot model, and find that even under equal search-time budgets, our editing-based paradigm provides significant advantages.


Achieving Domain-Independent Certified Robustness via Knowledge Continuity

Lipschitz continuity;robustness;certified robustness;adversarial robustness

Summary: We present knowledge continuity, a novel definition which aims to certify robustness of neural networks across continuous/discrete domains.

Abstract: We present knowledge continuity, a novel definition inspired by Lipschitz continuity which aims to certify the robustness of neural networks across input domains (such as continuous and discrete domains in vision and language, respectively). Most existing approaches that seek to certify robustness, especially Lipschitz continuity, lie within the continuous domain with norm and distribution-dependent guarantees. In contrast, our proposed definition yields certification guarantees that depend only on the loss function and the intermediate learned metric spaces of the neural network. These bounds are independent of domain modality, norms, and distribution. We further demonstrate that the expressiveness of a model class is not at odds with its knowledge continuity. This implies that achieving robustness by maximizing knowledge continuity should not theoretically hinder inferential performance. Finally, to complement our theoretical results, we present several applications of knowledge continuity such as regularization, a certification algorithm, and show that knowledge continuity can be used to localize vulnerable components of a neural network.


Skinned Motion Retargeting with Dense Geometric Interaction Perception

Neural Motion Processing;Motion Retargeting

Summary: Geometry-aware motion retargeting in a single stage with no contradiction introduced by geometry correction.

Abstract: Capturing and maintaining geometric interactions among different body parts is crucial for successful motion retargeting in skinned characters. Existing approaches often overlook body geometries or add a geometry correction stage after skeletal motion retargeting. This results in conflicts between skeleton interaction and geometry correction, leading to issues such as jittery, interpenetration, and contact mismatches. To address these challenges, we introduce a new retargeting framework, MeshRet, which directly models the dense geometric interactions in motion retargeting. Initially, we establish dense mesh correspondences between characters using semantically consistent sensors (SCS), effective across diverse mesh topologies. Subsequently, we develop a novel spatio-temporal representation called the dense mesh interaction (DMI) field. This field, a collection of interacting SCS feature vectors, skillfully captures both contact and non-contact interactions between body geometries. By aligning the DMI field during retargeting, MeshRet not only preserves motion semantics but also prevents self-interpenetration and ensures contact preservation. Extensive experiments on the public Mixamo dataset and our newly-collected ScanRet dataset demonstrate that MeshRet achieves state-of-the-art performance. Code available at https://github.com/abcyzj/MeshRet.


Learning to Cooperate with Humans using Generative Agents

multi-agent reinforcement learning;human-AI cooperation

Summary: We use generative model to sample partner agents to train a coordinator agent. These agents cooperate well with real human players.

Abstract: Training agents that can coordinate zero-shot with humans is a key mission in multi-agent reinforcement learning (MARL). Current algorithms focus on training simulated human partner policies which are then used to train a Cooperator agent. The simulated human is produced either through behavior cloning over a dataset of human cooperation behavior, or by using MARL to create a population of simulated agents. However, these approaches often struggle to produce a Cooperator that can coordinate well with real humans, since the simulated humans fail to cover the diverse strategies and styles employed by people in the real world. We show \emph{learning a generative model of human partners} can effectively address this issue. Our model learns a latent variable representation of the human that can be regarded as encoding the human's unique strategy, intention, experience, or style. This generative model can be flexibly trained from any (human or neural policy) agent interaction data. By sampling from the latent space, we can use the generative model to produce different partners to train Cooperator agents. We evaluate our method---Generative Agent Modeling for Multi-agent Adaptation (GAMMA)---on Overcooked, a challenging cooperative cooking game that has become a standard benchmark for zero-shot coordination. We conduct an evaluation with real human teammates, and the results show that GAMMA consistently improves performance, whether the generative model is trained on simulated populations or human datasets. Further, we propose a method for posterior sampling from the generative model that is biased towards the human data, enabling us to efficiently improve performance with only a small amount of expensive human interaction data.


An Accelerated Algorithm for Stochastic Bilevel Optimization under Unbounded Smoothness

Bilevel Optimization;Acceleration;Unbounded Smoothness;Nonconvex Optimization

Summary: This paper introduces a new algorithm and analysis to accelerate bilevel optimization under unbounded smoothness.

Abstract:
This paper investigates a class of stochastic bilevel optimization problems where the upper-level function is nonconvex with potentially unbounded smoothness and the lower-level problem is strongly convex. These problems have significant applications in sequential data learning, such as text classification using recurrent neural networks. The unbounded smoothness is characterized by the smoothness constant of the upper-level function scaling linearly with the gradient norm, lacking a uniform upper bound. Existing state-of-the-art algorithms require
O
~
(
ϵ
−
4
)
oracle calls of stochastic gradient or Hessian/Jacobian-vector product to find an
ϵ
-stationary point. However, it remains unclear if we can further improve the convergence rate when the assumptions for the function in the population level also hold for each random realization almost surely (e.g., Lipschitzness of each realization of the stochastic gradient). To address this issue, we propose a new Accelerated Bilevel Optimization algorithm named AccBO. The algorithm updates the upper-level variable by normalized stochastic gradient descent with recursive momentum and the lower-level variable by the stochastic Nesterov accelerated gradient descent algorithm with averaging. We prove that our algorithm achieves an oracle complexity of
O
~
(
ϵ
−
3
)
to find an
ϵ
-stationary point, when the lower-level stochastic gradient has a small variance
O
(
ϵ
)
. Our proof relies on a novel lemma characterizing the dynamics of stochastic Nesterov accelerated gradient descent algorithm under distribution drift with high probability for the lower-level variable, which is of independent interest and also plays a crucial role in analyzing the hypergradient estimation error over time. Experimental results on various tasks confirm that our proposed algorithm achieves the predicted theoretical acceleration and significantly outperforms baselines in bilevel optimization.


Measuring Dejavu Memorization Efficiently

Summary: The deja vu memorization test measures training data memorization, but is inefficient because it involves training another similar model.  This work provides a simpler, more efficient way to carry out the test.

Abstract: Recent research has shown that representation learning models may accidentally memorize their training data. For example, the déjà vu method shows that for certain representation learning models and training images, it is sometimes possible to correctly predict the foreground label given only the representation of he background – better than through dataset-level correlations. However, their measurement method requires training two models – one to estimate dataset-level correlations and the other to estimate memorization. This multiple model setup becomes infeasible for large open-source models. In this work, we propose alter native simple methods to estimate dataset-level correlations, and show that these can be used to approximate an off-the-shelf model’s memorization ability without any retraining. This enables, for the first time, the measurement of memorization in pre-trained open-source image representation and vision-language models. Our results show that different ways of measuring memorization yield very similar aggregate results. We also find that open-source models typically have lower aggregate memorization than similar models trained on a subset of the data. The code is available both for vision (https://github.com/facebookresearch/DejaVuOSS) and vision language (https://github.com/facebookresearch/VLMDejaVu) models.


Analysing the Generalisation and Reliability of Steering Vectors

Interpretability;Causal Abstractions;Steering Vectors;Representation Engineering;Linear Representation Hypothesis;Contrastive Activation Addition

Summary: We evaluate steering vectors on over 100 datasets, finding that they work unreliably in-distribution and sometimes misgeneralise out-of-distribution.

Abstract: Steering vectors (SVs) are a new approach to efficiently adjust language model behaviour at inference time by intervening on intermediate model activations. They have shown promise in terms of improving both capabilities and model alignment. However, the reliability and generalisation properties of this approach are unknown. In this work, we rigorously investigate these properties, and show that steering vectors have substantial limitations both in- and out-of-distribution. In-distribution, steerability is highly variable across different inputs. Depending on the concept, spurious biases can substantially contribute to how effective steering is for each input, presenting a challenge for the widespread use of steering vectors. Out-of-distribution, while steering vectors often generalise well, for several concepts they are brittle to reasonable changes in the prompt, resulting in them failing to generalise well. Overall, our findings show that while steering can work well in the right circumstances, there remain many technical difficulties of applying steering vectors to guide models' behaviour at scale.


LG-VQ: Language-Guided Codebook Learning

Codebook Learing;VQ-GAN;Vector-quantized Image Modeling

Summary: We utilize pre-trained text semantics to guide the codebook to learn rich multi-modal knowledge to improve the performance of multi-modal downstream tasks

Abstract:
Vector quantization (VQ) is a key technique in high-resolution and high-fidelity image synthesis, which aims to learn a codebook to encode an image with a sequence of discrete codes and then generate an image in an auto-regression manner. Although existing methods have shown superior performance, most methods prefer to learn a single-modal codebook (\emph{e.g.}, image), resulting in suboptimal performance when the codebook is applied to multi-modal downstream tasks (\emph{e.g.}, text-to-image, image captioning) due to the existence of modal gaps. In this paper, we propose a novel language-guided codebook learning framework, called LG-VQ, which aims to learn a codebook that can be aligned with the text to improve the performance of multi-modal downstream tasks. Specifically, we first introduce pre-trained text semantics as prior knowledge, then design two novel alignment modules (\emph{i.e.}, Semantic Alignment Module, and Relationship Alignment Module) to transfer such prior knowledge into codes for achieving codebook text alignment.
In particular, our LG-VQ method is model-agnostic, which can be easily integrated into existing VQ models. Experimental results show that our method achieves superior performance on reconstruction and various multi-modal downstream tasks.


OccamLLM: Fast and Exact Language Model Arithmetic in a Single Step

Abstract:
Despite significant advancements in text generation and reasoning, Large Language Models (LLMs) still face challenges in accurately performing complex arithmetic operations. Language model systems often enable LLMs to generate code for arithmetic operations to achieve accurate calculations. However, this approach compromises speed and security, and fine-tuning risks the language model losing prior capabilities. We propose a framework that enables exact arithmetic in a single autoregressive step, providing faster, more secure, and more interpretable LLM systems with arithmetic capabilities. We use the hidden states of a LLM to control a symbolic architecture that performs arithmetic. Our implementation using Llama 3 with OccamNet as a symbolic model (OccamLlama) achieves 100% accuracy on single arithmetic operations (
+
,
−
,
×
,
÷
,
sin

,
cos

,
log

,
exp

,
), outperforming GPT 4o with and without a code interpreter. Furthermore, OccamLlama outperforms GPT 4o with and without a code interpreter on average across a range of mathematical problem solving benchmarks, demonstrating that OccamLLMs can excel in arithmetic tasks, even surpassing much larger models. Code is available at https://github.com/druidowm/OccamLLM.


Going Beyond Heuristics by Imposing Policy Improvement as a Constraint

Summary: We propose a modification to existing RL algorithms to improve the performance when trained with heuristic rewards.

Abstract: In many reinforcement learning (RL) applications, incorporating heuristic rewards alongside the task reward is crucial for achieving desirable performance. Heuristics encode prior human knowledge about how a task should be done, providing valuable hints for RL algorithms. However, such hints may not be optimal, limiting the performance of learned policies. The currently established way of using heuristics is to modify the heuristic reward in a manner that ensures that the optimal policy learned with it remains the same as the optimal policy for the task reward (i.e., optimal policy invariance). However, these methods often fail in practical scenarios with limited training data. We found that while optimal policy invariance ensures convergence to the best policy based on task rewards, it doesn't guarantee better performance than policies trained with biased heuristics under a finite data regime, which is impractical. In this paper, we introduce a new principle tailored for finite data settings. Instead of enforcing optimal policy invariance, we train a policy that combines task and heuristic rewards and ensures it outperforms the heuristic-trained policy. As such, we prevent policies from merely exploiting heuristic rewards without improving the task reward. Our experiments on robotic locomotion, helicopter control, and manipulation tasks demonstrate that our method consistently outperforms the heuristic policy, regardless of the heuristic rewards' quality. Code is available at https://github.com/Improbable-AI/hepo.


Conformalized Credal Set Predictors

Conformal Prediction;Credal Sets;Imprecise Probabilities;Uncertainty Representation;Uncertainty Quantification

Summary: A novel conformal prediction method is introduced to construct credal sets that are able to represent both the aleatoric and epistemic uncertainty in a prediction.

Abstract: Credal sets are sets of probability distributions that are considered as candidates for an imprecisely known ground-truth distribution. In machine learning, they have recently attracted attention as an appealing formalism for uncertainty representation, in particular, due to their ability to represent both the aleatoric and epistemic uncertainty in a prediction. However, the design of methods for learning credal set predictors remains a challenging problem. In this paper, we make use of conformal prediction for this purpose. More specifically, we propose a method for predicting credal sets in the classification task, given training data labeled by probability distributions. Since our method inherits the coverage guarantees of conformal prediction, our conformal credal sets are guaranteed to be valid with high probability (without any assumptions on model or distribution). We demonstrate the applicability of our method on ambiguous classification tasks for uncertainty quantification.


Optimal deep learning of holomorphic operators between Banach spaces

Deep learning;operator learning;parametric PDEs;deep neural networks;generalization error;optimal algorithms

Summary: We show that deep learning with fully-connected deep neural networks is optimal for learning holomorphic operators

Abstract:
Operator learning problems arise in many key areas of scientific computing where Partial Differential Equations (PDEs) are used to model physical systems. In such scenarios, the operators map between Banach or Hilbert spaces. In this work, we tackle the problem of learning operators between Banach spaces, in contrast to the vast majority of past works considering only Hilbert spaces. We focus on learning holomorphic operators -- an important class of problems with many applications. We combine arbitrary approximate encoders and decoders with standard feedforward Deep Neural Network (DNN) architectures -- specifically, those with constant width exceeding the depth -- under standard
ℓ
2
-loss minimization. We first identify a family of DNNs such that the resulting Deep Learning (DL) procedure achieves optimal generalization bounds for such operators. For standard fully-connected architectures, we then show that there are uncountably many minimizers of the training problem that yield equivalent optimal performance. The DNN architectures we consider are `problem agnostic', with width and depth only depending on the amount of training data
m
and not on regularity assumptions of the target operator. Next, we show that DL is optimal for this problem: no recovery procedure can surpass these generalization bounds up to log terms. Finally, we present numerical results demonstrating the practical performance on challenging problems including the parametric diffusion, Navier-Stokes-Brinkman and Boussinesq PDEs.


Direct3D: Scalable Image-to-3D Generation via 3D Latent Diffusion Transformer

Summary: We propse a novel approach for direct 3D shape generation from a single image, bypassing the need for multi-view reconstruction.

Abstract: Generating high-quality 3D assets from text and images has long been challenging, primarily due to the absence of scalable 3D representations capable of capturing intricate geometry distributions. In this work, we introduce Direct3D, a native 3D generative model scalable to in-the-wild input images, without requiring a multi-view diffusion model or SDS optimization. Our approach comprises two primary components: a Direct 3D Variational Auto-Encoder (D3D-VAE) and a Direct 3D Diffusion Transformer (D3D-DiT). D3D-VAE efficiently encodes high-resolution 3D shapes into a compact and continuous latent triplane space. Notably, our method directly supervises the decoded geometry using a semi-continuous surface sampling strategy, diverging from previous methods relying on rendered images as supervision signals. D3D-DiT models the distribution of encoded 3D latents and is specifically designed to fuse positional information from the three feature maps of the triplane latent, enabling a native 3D generative model scalable to large-scale 3D datasets. Additionally, we introduce an innovative image-to-3D generation pipeline incorporating semantic and pixel-level image conditions, allowing the model to produce 3D shapes consistent with the provided conditional image input. Extensive experiments demonstrate the superiority of our large-scale pre-trained Direct3D over previous image-to-3D approaches, achieving significantly better generation quality and generalization ability, thus establishing a new state-of-the-art for 3D content creation. Project page: https://www.neural4d.com/research/direct3d.


RSA: Resolving Scale Ambiguities in Monocular Depth Estimators through Language Descriptions

Monocular Depth Estimation;Vision-Language Model;Multimodal Learning

Summary: We use language descriptions to transform relative depth to metric depth.

Abstract: We propose a method for metric-scale monocular depth estimation. Inferring depth from a single image is an ill-posed problem due to the loss of scale from perspective projection during the image formation process. Any scale chosen is a bias, typically stemming from training on a dataset; hence, existing works have instead opted to use relative (normalized, inverse) depth. Our goal is to recover metric-scaled depth maps through a linear transformation. The crux of our method lies in the observation that certain objects (e.g., cars, trees, street signs) are typically found or associated with certain types of scenes (e.g., outdoor). We explore whether language descriptions can be used to transform relative depth predictions to those in metric scale. Our method, RSA , takes as input a text caption describing objects present in an image and outputs the parameters of a linear transformation which can be applied globally to a relative depth map to yield metric-scaled depth predictions. We demonstrate our method on recent general-purpose monocular depth models on indoors (NYUv2, VOID) and outdoors (KITTI). When trained on multiple datasets, RSA can serve as a general alignment module in zero-shot settings. Our method improves over common practices in aligning relative to metric depth and results in predictions that are comparable to an upper bound of fitting relative depth to ground truth via a linear transformation. Code is available at: https://github.com/Adonis-galaxy/RSA.


The Benefits of Balance: From Information Projections to Variance Reduction

regularized optimal transport;self-supervised learning;variance reduction;alternating projection

Summary: We present a data balancing approach to distribution estimation that provides theoretical interpretations of the various self-supervised training schemes.

Abstract: Data balancing across multiple modalities and sources appears in various forms in foundation models in machine learning and AI, e.g., in CLIP and DINO. We show that data balancing across modalities and sources actually offers an unsuspected benefit: variance reduction. We present a non-asymptotic statistical bound that quantifies this variance reduction effect and relates it to the eigenvalue decay of Markov operators. Furthermore, we describe how various forms of data balancing in contrastive multimodal learning and self-supervised clustering can be better understood, and even improved upon, owing to our variance reduction viewpoint.


Large Pre-trained time series models for cross-domain Time series analysis tasks

Summary: Novel time-series segmentation and self-supervised training for building general pre-trained time-series models capable of time-series analysis across multiple domains.

Abstract: Large pre-trained models have been vital in recent advancements in domains like language and vision, making model training for individual downstream tasks more efficient and provide superior performance. However, tackling time-series analysis tasks usually involves designing and training a separate model from scratch leveraging training data and domain expertise specific to the task. We tackle a significant challenge for pre-training a foundational time-series model from multi-domain time-series datasets: extracting semantically useful tokenized inputs to the model across heterogeneous time-series from different domains. We propose Large Pre-trained Time-series Models (LPTM) that introduces a novel method of adaptive segmentation that automatically identifies optimal dataset-specific segmentation strategy during pre-training. This enables LPTM to perform similar to or better than domain-specific state-of-art model when fine-tuned to different downstream time-series analysis tasks and under zero-shot settings. LPTM achieves superior forecasting and time-series classification results taking up to 40% less data and 50% less training time compared to state-of-art baselines.


Supra-Laplacian Encoding for Transformer on Dynamic Graphs

Dynamic graphs;Link prediction;Transformer;supra-Lapacian encoding

Summary: New spectral spatio-temporal encoding for fully connected Dynamic Graph Transformer in dynamic link prediction

Abstract: Fully connected Graph Transformers (GT) have rapidly become prominent in the static graph community as an alternative to Message-Passing models, which suffer from a lack of expressivity, oversquashing, and under-reaching. However, in a dynamic context, by interconnecting all nodes at multiple snapshots with self-attention,GT loose both structural and temporal information. In this work, we introduce Supra-LAplacian encoding for spatio-temporal TransformErs (SLATE), a new spatio-temporal encoding to leverage the GT architecture while keeping spatio-temporal information. Specifically, we transform Discrete Time Dynamic Graphs into multi-layer graphs and take advantage of the spectral properties of their associated supra-Laplacian matrix. Our second contribution explicitly model nodes' pairwise relationships with a cross-attention mechanism, providing an accurate edge representation for dynamic link prediction. SLATE outperforms numerous state-of-the-art methods based on Message-Passing Graph Neural Networks combined with recurrent models (e.g, LSTM), and Dynamic Graph Transformers, on~9 datasets. Code is open-source and available at this link https://github.com/ykrmm/SLATE.


Learning Multimodal Behaviors from Scratch with Diffusion Policy Gradient

Reinforcement Learning;Diffusion Model;Multimodal Learning;Unsupervised Skill Discovery

Summary: Deep Diffusion Policy Gradient is a novel RL algorithm that successfully trains diffusion policies online, discovering and maintaining multimodal behaviors in complex environments.

Abstract: Deep reinforcement learning (RL) algorithms typically parameterize the policy as a deep network that outputs either a deterministic action or a stochastic one modeled as a Gaussian distribution, hence restricting learning to a single behavioral mode. Meanwhile, diffusion models emerged as a powerful framework for multimodal learning. However, the use of diffusion policies in online RL is hindered by the intractability of policy likelihood approximation, as well as the greedy objective of RL methods that can easily skew the policy to a single mode. This paper presents Deep Diffusion Policy Gradient (DDiffPG), a novel actor-critic algorithm that learns from scratch multimodal policies parameterized as diffusion models while discovering and maintaining versatile behaviors. DDiffPG explores and discovers multiple modes through off-the-shelf unsupervised clustering combined with novelty-based intrinsic motivation. DDiffPG forms a multimodal training batch and utilizes mode-specific Q-learning to mitigate the inherent greediness of the RL objective, ensuring the improvement of the diffusion policy across all modes. Our approach further allows the policy to be conditioned on mode-specific embeddings to explicitly control the learned modes. Empirical studies validate DDiffPG's capability to master multimodal behaviors in complex, high-dimensional continuous control tasks with sparse rewards, also showcasing proof-of-concept dynamic online replanning when navigating mazes with unseen obstacles. Our project page is available at https://supersglzc.github.io/projects/ddiffpg/.


DynaMo: In-Domain Dynamics Pretraining for Visuo-Motor Control

Robot learning;representation learning;self-supervised learning

Summary: DynaMo, a new self-supervised method for pretraining visual encoders for downstream visuomotor control by explicitly modeling dynamics in the demonstration observations.

Abstract: Imitation learning has proven to be a powerful tool for training complex visuo-motor policies. However, current methods often require hundreds to thousands of expert demonstrations to handle high-dimensional visual observations. A key reason for this poor data efficiency is that visual representations are predominantly either pretrained on out-of-domain data or trained directly through a behavior cloning objective. In this work, we present DynaMo, a new in-domain, self-supervised method for learning visual representations. Given a set of expert demonstrations, we jointly learn a latent inverse dynamics model and a forward dynamics model over a sequence of image embeddings, predicting the next frame in latent space, without augmentations, contrastive sampling, or access to ground truth actions. Importantly, DynaMo does not require any out-of-domain data such as Internet datasets or cross-embodied datasets. On a suite of six simulated and real environments, we show that representations learned with DynaMo significantly improve downstream imitation learning performance over prior self-supervised learning objectives, and pretrained representations. Gains from using DynaMo hold across policy classes such as Behavior Transformer, Diffusion Policy, MLP, and nearest neighbors. Finally, we ablate over key components of DynaMo and measure its impact on downstream policy performance. Robot videos are best viewed at https://dynamo-ssl.github.io.


Unified Speech Recognition: A Single Model for Auditory, Visual, and Audiovisual Inputs

Speech recognition;lipreading;self-supervised learning;semi-supervised learning

Summary: We propose a unified speech recognition method for ASR, VSR, and AVSR.

Abstract: Research in auditory, visual, and audiovisual speech recognition (ASR, VSR, and AVSR, respectively) has traditionally been conducted independently. Even recent self-supervised studies addressing two or all three tasks simultaneously tend to yield separate models, leading to disjoint inference pipelines with increased memory requirements and redundancies. This paper proposes unified training strategies for these systems. We demonstrate that training a single model for all three tasks enhances VSR and AVSR performance, overcoming typical optimisation challenges when training from scratch. Moreover, we introduce a greedy pseudo-labelling approach to more effectively leverage unlabelled samples, addressing shortcomings in related self-supervised methods. Finally, we develop a self-supervised pre-training method within our framework, proving its effectiveness alongside our semi-supervised approach. Despite using a single model for all tasks, our unified approach achieves state-of-the-art performance on LRS3 for ASR, VSR, and AVSR compared to recent methods. Code will be made publicly available.


Curriculum Fine-tuning of Vision Foundation Model for Medical Image Classification Under Label Noise

Learning with noisy label;medical image classification

Summary: We propose CUFIT, a robust fine-tuning method for vision foundation models under noisy label conditions, based on the advantages of linear probing and adapters.

Abstract: Deep neural networks have demonstrated remarkable performance in various vision tasks, but their success heavily depends on the quality of the training data. Noisy labels are a critical issue in medical datasets and can significantly degrade model performance. Previous clean sample selection methods have not utilized the well pre-trained features of vision foundation models (VFMs) and assumed that training begins from scratch. In this paper, we propose CUFIT, a curriculum fine-tuning paradigm of VFMs for medical image classification under label noise. Our method is motivated by the fact that linear probing of VFMs is relatively unaffected by noisy samples, as it does not update the feature extractor of the VFM, thus robustly classifying the training samples. Subsequently, curriculum fine-tuning of two adapters is conducted, starting with clean sample selection from the linear probing phase. Our experimental results demonstrate that CUFIT outperforms previous methods across various medical image benchmarks. Specifically, our method surpasses previous baselines by 5.0%, 2.1%, 4.6%, and 5.8% at a 40% noise rate on the HAM10000, APTOS-2019, BloodMnist, and OrgancMnist datasets, respectively. Furthermore, we provide extensive analyses to demonstrate the impact of our method on noisy label detection. For instance, our method shows higher label precision and recall compared to previous approaches. Our work highlights the potential of leveraging VFMs in medical image classification under challenging conditions of noisy labels.


$\epsilon$-Softmax: Approximating One-Hot Vectors for Mitigating Label Noise

Learning with Noisy Labels;Robust Loss Function;Excess Risk Bound

Summary: We propose a simple yet effective method for mitigating label noise, which can be implemented with just two lines of code.

Abstract:
Noisy labels pose a common challenge for training accurate deep neural networks. To mitigate label noise, prior studies have proposed various robust loss functions to achieve noise tolerance in the presence of label noise, particularly symmetric losses. However, they usually suffer from the underfitting issue due to the overly strict symmetric condition. In this work, we propose a simple yet effective approach for relaxing the symmetric condition, namely
ϵ
-softmax, which simply modifies the outputs of the softmax layer to approximate one-hot vectors with a controllable error
ϵ
. Essentially,
ϵ
-softmax not only acts as an alternative for the softmax layer, but also implicitly plays the crucial role in modifying the loss function. We prove theoretically that
ϵ
-softmax can achieve noise-tolerant learning with controllable excess risk bound for almost any loss function. Recognizing that
ϵ
-softmax-enhanced losses may slightly reduce fitting ability on clean datasets, we further incorporate them with one symmetric loss, thereby achieving a better trade-off between robustness and effective learning. Extensive experiments demonstrate the superiority of our method in mitigating synthetic and real-world label noise.


Average gradient outer product as a mechanism for deep neural collapse

Theory of deep learning;neural collapse;average gradient outer product;kernel methods;feature learning

Summary: We demonstrate that feature learning through the average gradient outer product is a setting for deep neural collapse.

Abstract: Deep Neural Collapse (DNC) refers to the surprisingly rigid structure of the data representations in the final layers of Deep Neural Networks (DNNs). Though the phenomenon has been measured in a variety of settings, its emergence is typically explained via data-agnostic approaches, such as the unconstrained features model. In this work, we introduce a data-dependent setting where DNC forms due to feature learning through the average gradient outer product (AGOP). The AGOP is defined with respect to a learned predictor and is equal to the uncentered covariance matrix of its input-output gradients averaged over the training dataset. Deep Recursive Feature Machines are a method that constructs a neural network by iteratively mapping the data with the AGOP and applying an untrained random feature map. We demonstrate theoretically and empirically that DNC occurs in Deep Recursive Feature Machines as a consequence of the projection with the AGOP matrix computed at each layer. We then provide evidence that this mechanism holds for neural networks more generally. We show that the right singular vectors and values of the weights can be responsible for the majority of within-class variability collapse for DNNs trained in the feature learning regime. As observed in recent work, this singular structure is highly correlated with that of the AGOP.


Rethinking Misalignment in Vision-Language Model Adaptation from a Causal Perspective

Summary: Guided by the theory of causation, we propose semantic decoupling and uncertainty modeling to conduct prompt tuning on CLIP for downstream tasks.

Abstract: Foundational Vision-Language models such as CLIP have exhibited impressive generalization in downstream tasks. However, CLIP suffers from a two-level misalignment issue, i.e., task misalignment and data misalignment, when adapting to specific tasks. Soft prompt tuning has mitigated the task misalignment, yet the data misalignment remains a challenge. To analyze the impacts of the data misalignment, we revisit the pre-training and adaptation processes of CLIP and develop a structural causal model. We discover that while we expect to capture task-relevant information for downstream tasks accurately, the task-irrelevant knowledge impacts the prediction results and hampers the modeling of the true relationships between the images and the predicted classes. As task-irrelevant knowledge is unobservable, we leverage the front-door adjustment and propose Causality-Guided Semantic Decoupling and Classification (CDC) to mitigate the interference of task-irrelevant knowledge. Specifically, we decouple semantics contained in the data of downstream tasks and perform classification based on each semantic. Furthermore, we employ the Dempster-Shafer evidence theory to evaluate the uncertainty of each prediction generated by diverse semantics. Experiments conducted in multiple different settings have consistently demonstrated the effectiveness of CDC.


Conditional Generative Models are Sufficient to Sample from Any Causal Effect Estimand

causal inference;causal graphs;deep generative models

Summary: We propose a conditional generative model based approach to sample from any identifiable interventional or conditional interventional distribution given an arbitrary causal graph containing latent confounders.

Abstract:
Causal inference from observational data plays critical role in many applications in trustworthy machine learning. While sound and complete algorithms exist to compute causal effects, many of them assume access to conditional likelihoods, which is difficult to estimate for high-dimensional (particularly image) data. Researchers have alleviated this issue by simulating causal relations with neural models. However, when we have high-dimensional variables in the causal graph along with some unobserved confounders, no existing work can effectively sample from the un/conditional interventional distributions. In this work, we show how to sample from any identifiable interventional distribution given an arbitrary causal graph through a sequence of push-forward computations of conditional generative models, such as diffusion models. Our proposed algorithm follows the recursive steps of the existing likelihood-based identification algorithms to train a set of feed-forward models, and connect them in a specific way to sample from the desired distribution. We conduct experiments on a Colored MNIST dataset having both the treatment (
X
) and the target variables (
Y
) as images and sample from
P
(
y
|
d
o
(
x
)
)
. Our algorithm also enables us to conduct a causal analysis to evaluate spurious correlations among input features of generative models pre-trained on the CelebA dataset. Finally, we generate high-dimensional interventional samples from the MIMIC-CXR dataset involving text and image variables.


High Rank Path Development: an approach to learning the filtration of stochastic processes

adapted weak topology; stochastic process; synthetic time series generation; path development

Summary: This paper introduces the High Rank PCF Distance (HRPCFD) for metrizing extended weak convergence of stochastic processes, demonstrating its efficiency and effectiveness in numerical implementations such as conditional time series generation.

Abstract: Since the weak convergence for stochastic processes does not account for the growth of information over time which is represented by the underlying filtration, a slightly erroneous stochastic model in weak topology may cause huge loss in multi-periods decision making problems. To address such discontinuities, Aldous introduced the extended weak convergence, which can fully characterise all essential properties, including the filtration, of stochastic processes; however, it was considered to be hard to find efficient numerical implementations. In this paper, we introduce a novel metric called High Rank PCF Distance (HRPCFD) for extended weak convergence based on the high rank path development method from rough path theory, which also defines the characteristic function for measure-valued processes. We then show that such HRPCFD admits many favourable analytic properties which allows us to design an efficient algorithm for training HRPCFD from data and construct the HRPCF-GAN by using HRPCFD as the discriminator for conditional time series generation. Our numerical experiments on both hypothesis testing and generative modelling validate the out-performance of our approach compared with several state-of-the-art methods, highlighting its potential in broad applications of synthetic time series generation and in addressing classic financial and economic challenges, such as optimal stopping or utility maximisation problems. Code is available at https://github.com/DeepIntoStreams/High-Rank-PCF-GAN.git.


Adversarially Robust Multi-task Representation Learning

Learning Theory;Multi-task and Transfer Learning;Adversarial Robustness

Summary: We give bounds for adversarially robust transfer learning.

Abstract: We study adversarially robust transfer learning, wherein, given labeled data on multiple (source) tasks, the goal is to train a model with small robust error on a previously unseen (target) task. In particular, we consider a multi-task representation learning (MTRL) setting, i.e., we assume that the source and target tasks admit a simple (linear) predictor on top of a shared representation (e.g., the final hidden layer of a deep neural network). In this general setting, we provide rates on~the excess adversarial (transfer) risk for Lipschitz losses and smooth nonnegative losses. These rates show that learning a representation using adversarial training on diverse tasks helps protect against inference-time attacks in data-scarce environments. Additionally, we provide novel rates for the single-task setting.


Optimization Can Learn Johnson Lindenstrauss Embeddings

Optimization;Non-Convex Optimization;Embeddings;Projections;Derandomization;Gradient Descent;Dimensionality Reduction

Summary: We give a novel derandomization of JL via optimization, that avoids all bad local minima in the non-convex landscape by a diffusion-like process where we move through the space of randomized solution samplers, sequentially reducing the variance.

Abstract:
Embeddings play a pivotal role across various disciplines, offering compact representations of complex data structures. Randomized methods like Johnson-Lindenstrauss (JL) provide state-of-the-art and essentially unimprovable theoretical guarantees for achieving such representations. These guarantees are worst-case and in particular, neither the analysis,
nor the algorithm
, takes into account any potential structural information of the data. The natural question is: must we randomize? Could we instead use an optimization-based approach, working directly with the data? A first answer is no: as we show, the distance-preserving objective of JL has a non-convex landscape over the space of projection matrices, with many bad stationary points. But this is not the final answer.
We present a novel method motivated by diffusion models, that circumvents this fundamental challenge: rather than performing optimization directly over the space of projection matrices, we use optimization over the larger space of
random solution samplers
, gradually reducing the variance of the sampler. We show that by moving through this larger space, our objective converges to a deterministic (zero variance) solution, avoiding bad stationary points.
This method can also be seen as an optimization-based derandomization approach, and is an idea and method that we believe can be applied to many other problems.


Discovery of the Hidden World with Large Language Models

Causal Discovery;Large Language Models;Causal Representation Learning

Summary: A new framework leveraging large language models to extend the scope of causal discovery to unstructured data.

Abstract: Revealing the underlying causal mechanisms in the real world is the key to the development of science. Despite the progress in the past decades, traditional causal discovery approaches (CDs) mainly rely on high-quality measured variables, usually given by human experts, to find causal relations. The lack of well-defined high-level variables in many real-world applications has already been a longstanding roadblock to a broader application of CDs. To this end, this paper presents Causal representatiOn AssistanT (COAT) that introduces large language models (LLMs) to bridge the gap. LLMs are trained on massive observations of the world and have demonstrated great capability in extracting key information from unstructured data. Therefore, it is natural to employ LLMs to assist with proposing useful high-level factors and crafting their measurements. Meanwhile, COAT also adopts CDs to find causal relations among the identified variables as well as to provide feedback to LLMs to iteratively refine the proposed factors. We show that LLMs and CDs are mutually beneficial and the constructed feedback provably also helps with the factor proposal. We construct and curate several synthetic and real-world benchmarks including analysis of human reviews and diagnosis of neuropathic and brain tumors, to comprehensively evaluate COAT. Extensive empirical results confirm the effectiveness and reliability of COAT with significant improvements.


Unified Generative and Discriminative Training for Multi-modal Large Language Models

Summary: We propose an structure-induced approach to unify generative and discriminative paradigms.

Abstract: In recent times, Vision-Language Models (VLMs) have been trained under two predominant paradigms. Generative training has enabled Multimodal Large Language Models (MLLMs) to tackle various complex tasks, yet issues such as hallucinations and weak object discrimination persist. Discriminative training, exemplified by models like CLIP, excels in zero-shot image-text classification and retrieval, yet struggles with complex scenarios requiring fine-grained semantic differentiation. This paper addresses these challenges by proposing a unified approach that integrates the strengths of both paradigms. Considering interleaved image-text sequences as the general format of input samples, we introduce a structure-induced training strategy that imposes semantic relationships between input samples and the MLLM’s hidden state. This approach enhances the MLLM’s ability to capture global semantics and distinguish fine-grained semantics. By leveraging dynamic sequence alignment within the Dynamic Time Warping framework and integrating a novel kernel for fine-grained semantic differentiation, our method effectively balances generative and discriminative tasks. Extensive experiments demonstrate the effectiveness of our approach, achieving state-of-the-art results in multiple generative tasks, especially those requiring cognitive and discrimination abilities. Additionally, our method surpasses discriminative benchmarks in interleaved and fine-grained retrieval tasks. By employing a retrieval-augmented generation strategy, our approach further enhances performance in some generative tasks within one model, offering a promising direction for future research in vision-language modeling.


Self-Calibrated Tuning of Vision-Language Models for Out-of-Distribution Detection

Summary: We propose a framework, named SCT, to mitigate the problem of spurious OOD features mined from ID data in prompt-tuning based OOD detection methods.

Abstract: Out-of-distribution (OOD) detection is crucial for deploying reliable machine learning models in open-world applications. Recent advances in CLIP-based OOD detection have shown promising results via regularizing prompt tuning with OOD features extracted from ID data. However, the irrelevant context mined from ID data can be spurious due to the inaccurate foreground-background decomposition, thus limiting the OOD detection performance. In this work, we propose a novel framework, namely, \textit{Self-Calibrated Tuning (SCT)}, to mitigate this problem for effective OOD detection with only the given few-shot ID data. Specifically, SCT introduces modulating factors respectively on the two components of the original learning objective. It adaptively directs the optimization process between the two tasks during training on data with different prediction uncertainty to calibrate the influence of OOD regularization, which is compatible with many prompt tuning based OOD detection methods. Extensive experiments and analyses have been conducted to characterize and demonstrate the effectiveness of the proposed SCT. The code is publicly available at: https://github.com/tmlr-group/SCT.


Energy-Based Modelling for Discrete and Mixed Data via Heat Equations on Structured Spaces

Energy-based models;discrete probabilistic modelling;tabular data

Summary: A MCMC-free method based on the discrete heat diffusion for the training of energy-based models on discrete and mixed data with applications in generative modelling for tabular data.

Abstract: Energy-based models (EBMs) offer a flexible framework for probabilistic modelling across various data domains. However, training EBMs on data in discrete or mixed state spaces poses significant challenges due to the lack of robust and fast sampling methods. In this work, we propose to train discrete EBMs with Energy Discrepancy, a loss function which only requires the evaluation of the energy function at data points and their perturbed counterparts, thus eliminating the need for Markov chain Monte Carlo. We introduce perturbations of the data distribution by simulating a diffusion process on the discrete state space endowed with a graph structure. This allows us to inform the choice of perturbation from the structure of the modelled discrete variable, while the continuous time parameter enables fine-grained control of the perturbation. Empirically, we demonstrate the efficacy of the proposed approaches in a wide range of applications, including the estimation of discrete densities with non-binary vocabulary and binary image modelling. We also introduce the first application of EBMs to tabular data sets with applications in synthetic data generation and calibrated classification.


Learning Structured Representations with Hyperbolic Embeddings

hierarchical representation;representation learning;hyperbolic geometry

Summary: We propose a structured regularization method for learning label-hierarchy informed representations using hyperbolic geometry.

Abstract: Most real-world datasets consist of a natural hierarchy between classes or an inherent label structure that is either already available or can be constructed cheaply. However, most existing representation learning methods ignore this hierarchy, treating labels as permutation invariant. Recent work [Zeng et al., 2022] proposes using this structured information explicitly, but the use of Euclidean distance may distort the underlying semantic context [Chen et al., 2013]. In this work, motivated by the advantage of hyperbolic spaces in modeling hierarchical relationships, we propose a novel approach HypStructure: a Hyperbolic Structured regularization approach to accurately embed the label hierarchy into the learned representations. HypStructure is a simple-yet-effective regularizer that consists of a hyperbolic tree-based representation loss along with a centering loss, and can be combined with any standard task loss to learn hierarchy-informed features. Extensive experiments on several large-scale vision benchmarks demonstrate the efficacy of HypStructure in reducing distortion and boosting generalization performance especially under low dimensional scenarios. For a better understanding of structured representation, we perform eigenvalue analysis that links the representation geometry to improved Out-of-Distribution (OOD) detection performance seen empirically.


FactorSim: Generative Simulation via Factorized Representation

generative simulation;POMDP;Large Language Models

Summary: We propose a framework for generating simulations in code to train RL agents and introduce a new benchmark to showcase its efficacy.

Abstract: Generating simulations to train intelligent agents in game-playing and robotics from natural language input, user input, or task documentation remains an open-ended challenge. Existing approaches focus on parts of this challenge, such as generating reward functions or task hyperparameters. Unlike previous work, we introduce FACTORSIM that generates full simulations in code from language input that can be used to train agents. Exploiting the structural modularity specific to coded simulations, we propose to use a factored partially observable Markov decision process representation that allows us to reduce context dependence during each step of the generation. For evaluation, we introduce a generative simulation benchmark that assesses the generated simulation code’s accuracy and effectiveness in facilitating zero-shot transfers in reinforcement learning settings. We show that FACTORSIM outperforms existing methods in generating simulations regarding prompt alignment (i.e., accuracy), zero-shot transfer abilities, and human evaluation. We also demonstrate its effectiveness in generating robotic tasks.


Learning Spatially-Aware Language and Audio Embeddings

multimodal embeddings;spatial audio;contrastive learning

Summary: We train a model that aligns 3D Spatial Audio with open vocabulary captions.

Abstract: Humans can picture a sound scene given an imprecise natural language description. For example, it is easy to imagine an acoustic environment given a phrase like "the lion roar came from right behind me!". For a machine to have the same degree of comprehension, the machine must know what a lion is (semantic attribute), what the concept of "behind" is (spatial attribute) and how these pieces of linguistic information align with the semantic and spatial attributes of the sound (what a roar sounds like when its coming from behind). State-of-the-art audio foundation models, such as CLAP, which learn to map between audio scenes and natural textual descriptions, are trained on non-spatial audio and text pairs, and hence lack spatial awareness. In contrast, sound event localization and detection models are limited to recognizing sounds from a fixed number of classes, and they localize the source to absolute position (e.g., 0.2m) rather than a position described using natural language (e.g., "next to me"). To address these gaps, we present ELSA (Embeddings for Language and Spatial Audio), a spatially aware-audio and text embedding model trained using multimodal contrastive learning. ELSA supports non-spatial audio, spatial audio, and open vocabulary text captions describing both the spatial and semantic components of sound. To train ELSA: (a) we spatially augment the audio and captions of three open-source audio datasets totaling 4,738 hours and 890,038 samples of audio comprised from 8,972 simulated spatial configurations, and (b) we design an encoder to capture the semantics of non-spatial audio, and the semantics and spatial attributes of spatial audio using contrastive learning. ELSA is a single model that is competitive with state-of-the-art for both semantic retrieval and 3D source localization. In particular, ELSA achieves +2.8% mean audio-to-text and text-to-audio R@1 above the LAION-CLAP baseline, and outperforms by -11.6° mean-absolute-error in 3D source localization over the SeldNET baseline on the TUT Sound Events 2018 benchmark. Moreover, we show that the representation-space of ELSA is structured, enabling swapping of direction of audio via vector arithmetic of two directional text embeddings.


Communication Efficient Distributed Training with Distributed Lion

Summary: We introduce the distributed version of the Lion optimizer with efficient binary/low-precision communication. We provide both theoretical and empirical evidence to demonstrate it is a simple yet strong method.

Abstract:
The Lion optimizer has been a promising competitor with the AdamW for training large AI models, with advantages in memory, computation, and sample efficiency. In this paper, we introduce Distributed Lion, an innovative adaptation of Lion for distributed training environments. Leveraging the sign operator in Lion, our Distributed Lion only requires to communicate binary or lower-precision vectors between workers to the center server, significantly reducing the communication cost.
Our theoretical analysis confirms Distributed Lion's convergence properties. Empirical results demonstrate its robustness across a range of tasks, worker counts, and batch sizes, on both vision and language problems. Notably, Distributed Lion attains comparable performance to standard Lion or AdamW optimizers applied on aggregated gradients, but with significantly reduced communication bandwidth. This feature is particularly advantageous for training large models. In addition, we also demonstrate that \mavolion{} presents a more favorable performance-bandwidth balance compared to existing efficient distributed methods such as deep gradient compression and ternary gradients.


Diffusion Models are Certifiably Robust Classifiers

certified robustness;diffusion classifier;adversarial robustness

Summary: We derive the certified radius and Lipschitz constant for diffusion classifiers. We also generalize diffusion classifiers to classify noisy data.

Abstract:
Generative learning, recognized for its effective modeling of data distributions, offers inherent advantages in handling out-of-distribution instances, especially for enhancing robustness to adversarial attacks. Among these, diffusion classifiers, utilizing powerful diffusion models, have demonstrated superior empirical robustness. However, a comprehensive theoretical understanding of their robustness is still lacking, raising concerns about their vulnerability to stronger future attacks. In this study, we prove that diffusion classifiers possess
O
(
1
)
Lipschitzness, and establish their certified robustness, demonstrating their inherent resilience. To achieve non-constant Lipschitzness, thereby obtaining much tighter certified robustness, we generalize diffusion classifiers to classify Gaussian-corrupted data. This involves deriving the evidence lower bounds (ELBOs) for these distributions, approximating the likelihood using the ELBO, and calculating classification probabilities via Bayes' theorem. Experimental results show the superior certified robustness of these Noised Diffusion Classifiers (NDCs). Notably, we achieve over 80% and 70% certified robustness on CIFAR-10 under adversarial perturbations with (\ell_2) norms less than 0.25 and 0.5, respectively, using a single off-the-shelf diffusion model without any additional data.


Algorithmic Collective Action in Recommender Systems: Promoting Songs by Reordering Playlists

collective action;platform power;sequential recommender systems;transformer models;music recommendation

Summary: Small user collectives can effectively promote artists through simple reordering of playlists, leveraging the sequential nature of transformer-based recommendation systems.

Abstract:
We investigate algorithmic collective action in transformer-based recommender systems. Our use case is a collective of fans aiming to promote the visibility of an underrepresented artist by strategically placing one of their songs in the existing playlists they control. We introduce two easily implementable strategies to select the position at which to insert the song and boost recommendations at test time. The strategies exploit statistical properties of the learner to leverage discontinuities in the recommendations, and the long-tail nature of song distributions. We evaluate the efficacy of our strategies using a publicly available recommender system model released by a major music streaming platform. Our findings reveal that even small collectives (controlling less than 0.01% of the training data) can achieve up to
40
×
more test time recommendations than songs with similar training set occurrences, on average. Focusing on the externalities of the strategy, we find that the recommendations of other songs are largely preserved, and the newly gained recommendations are distributed across various artists. Together, our findings demonstrate how carefully designed collective action strategies can be effective while not necessarily being adversarial.


S-MolSearch: 3D Semi-supervised Contrastive Learning for Bioactive Molecule Search

semi-supervised learning;  3D molecule search; contrastive learning

Summary: S-MolSearch, a semi-supervised framework for ligand-based virtual screening that leverages molecular 3D information. S-MolSearch efficiently processes labeled and unlabeled data with inverse optimal transport, achieving SOTA on LIT-PCBA and DUD-E

Abstract: Virtual Screening is an essential technique in the early phases of drug discovery, aimed at identifying promising drug candidates from vast molecular libraries. Recently, ligand-based virtual screening has garnered significant attention due to its efficacy in conducting extensive database screenings without relying on specific protein-binding site information. Obtaining binding affinity data for complexes is highly expensive, resulting in a limited amount of available data that covers a relatively small chemical space. Moreover, these datasets contain a significant amount of inconsistent noise. It is challenging to identify an inductive bias that consistently maintains the integrity of molecular activity during data augmentation. To tackle these challenges, we propose S-MolSearch, the first framework to our knowledge, that leverages molecular 3D information and affinity information in semi-supervised contrastive learning for ligand-based virtual screening. % S-MolSearch processes both labeled and unlabeled data, trains molecular structural encoders, and generates soft labels for unlabeled data, drawing on the principles of inverse optimal transport. Drawing on the principles of inverse optimal transport, S-MolSearch efficiently processes both labeled and unlabeled data, training molecular structural encoders while generating soft labels for the unlabeled data. This design allows S-MolSearch to adaptively utilize unlabeled data within the learning process. Empirically, S-MolSearch demonstrates superior performance on widely-used benchmarks LIT-PCBA and DUD-E. It surpasses both structure-based and ligand-based virtual screening methods for AUROC, BEDROC and EF.


Sharpness-diversity tradeoff: improving flat ensembles with SharpBalance

Summary: This paper reveals a trade-off between sharpness and diversity in deep ensembles, both empirically and theoretically, and proposes SharpBalance, a novel ensemble algorithm that achieves an optimal balance between these two crucial metrics.

Abstract: Recent studies on deep ensembles have identified the sharpness of the local minima of individual learners and the diversity of the ensemble members as key factors in improving test-time performance. Building on this, our study investigates the interplay between sharpness and diversity within deep ensembles, illustrating their crucial role in robust generalization to both in-distribution (ID) and out-of-distribution (OOD) data. We discover a trade-off between sharpness and diversity: minimizing the sharpness in the loss landscape tends to diminish the diversity of individual members within the ensemble, adversely affecting the ensemble's improvement. The trade-off is justified through our rigorous theoretical analysis and verified empirically through extensive experiments. To address the issue of reduced diversity, we introduce SharpBalance, a novel training approach that balances sharpness and diversity within ensembles. Theoretically, we show that our training strategy achieves a better sharpness-diversity trade-off. Empirically, we conducted comprehensive evaluations in various data sets (CIFAR-10, CIFAR-100, TinyImageNet) and showed that SharpBalance not only effectively improves the sharpness-diversity trade-off but also significantly improves ensemble performance in ID and OOD scenarios.


Space-Time Continuous PDE Forecasting using Equivariant Neural Fields

Summary: We introduce an equivariant continuous PDE solving method based on Equivariant Neural Fields that preserves boundary conditions and known symmetries of the PDE.

Abstract: Recently, Conditional Neural Fields (NeFs) have emerged as a powerful modelling paradigm for PDEs, by learning solutions as flows in the latent space of the Conditional NeF. Although benefiting from favourable properties of NeFs such as grid-agnosticity and space-time-continuous dynamics modelling, this approach limits the ability to impose known constraints of the PDE on the solutions -- such as symmetries or boundary conditions -- in favour of modelling flexibility. Instead, we propose a space-time continuous NeF-based solving framework that - by preserving geometric information in the latent space of the Conditional NeF - preserves known symmetries of the PDE. We show that modelling solutions as flows of pointclouds over the group of interest $G$ improves generalization and data-efficiency. Furthermore, we validate that our framework readily generalizes to unseen spatial and temporal locations, as well as geometric transformations of the initial conditions - where other NeF-based PDE forecasting methods fail -, and improve over baselines in a number of challenging geometries.


Aligning Vision Models with Human Aesthetics in Retrieval: Benchmarks and Algorithms

Summary: Method for aligning visual retrieval model with human aesthetics

Abstract: Modern vision models are trained on very large noisy datasets. While these models acquire strong capabilities, they may not follow the user's intent to output the desired results in certain aspects, e.g., visual aesthetic, preferred style, and responsibility. In this paper, we target the realm of visual aesthetics and aim to align vision models with human aesthetic standards in a retrieval system. Advanced retrieval systems usually adopt a cascade of aesthetic models as re-rankers or filters, which are limited to low-level features like saturation and perform poorly when stylistic, cultural or knowledge contexts are involved. We find that utilizing the reasoning ability of large language models (LLMs) to rephrase the search query and extend the aesthetic expectations can make up for this shortcoming. Based on the above findings, we propose a preference-based reinforcement learning method that fine-tunes the vision models to distill the knowledge from both LLMs reasoning and the aesthetic models to better align the vision models with human aesthetics. Meanwhile, with rare benchmarks designed for evaluating retrieval systems, we leverage large multi-modality model (LMM) to evaluate the aesthetic performance with their strong abilities. As aesthetic assessment is one of the most subjective tasks, to validate the robustness of LMM, we further propose a novel dataset named HPIR to benchmark the alignment with human aesthetics. Experiments demonstrate that our method significantly enhances the aesthetic behaviors of the vision models, under several metrics. We believe the proposed algorithm can be a general practice for aligning vision models with human values.


Enhancing In-Context Learning Performance with just SVD-Based Weight Pruning: A Theoretical Perspective

Large language models;In-Context Learning;SVD;Theoretical generalization bounds

Summary: We show SVD-based weight pruning boosts in-context learning in large language models, proved by theoretical analysis, and propose an effective, intuitive algorithm for downstream tasks.

Abstract: Pre-trained large language models (LLMs) based on Transformer have demonstrated striking in-context learning (ICL) abilities. With a few demonstration input-label pairs, they can predict the label for an unseen input without any parameter updates. In this paper, we show an exciting phenomenon that SVD-based weight pruning can enhance ICL performance, and more surprising, pruning weights in deep layers often results in more stable performance improvements than in shallow layers. However, the underlying mechanism of those findings still remains an open question. To reveal those findings, we conduct an in-depth theoretical analysis by presenting the implicit gradient descent (GD) trajectories of ICL and giving the mutual information based generalization bounds of ICL via full implicit GD trajectories. This helps us reasonably explain the surprising experimental findings. Besides, based on all our experimental and theoretical insights, we intuitively propose a simple, model-compression and derivative-free algorithm for downstream tasks in enhancing ICL inference. Experiments on benchmark datasets and open source LLMs display the method effectiveness.


Probabilistic Weather Forecasting with Hierarchical Graph Neural Networks

weather forecasting;graph neural network;probabilistic;ensemble forecasting;latent variable model;earth system modeling

Summary: We introduce a probabilistic graph neural network model for weather forecasting, capturing uncertainty by generating ensemble forecasts.

Abstract: In recent years, machine learning has established itself as a powerful tool for high-resolution weather forecasting. While most current machine learning models focus on deterministic forecasts, accurately capturing the uncertainty in the chaotic weather system calls for probabilistic modeling. We propose a probabilistic weather forecasting model called Graph-EFM, combining a flexible latent-variable formulation with the successful graph-based forecasting framework. The use of a hierarchical graph construction allows for efficient sampling of spatially coherent forecasts. Requiring only a single forward pass per time step, Graph-EFM allows for fast generation of arbitrarily large ensembles. We experiment with the model on both global and limited area forecasting. Ensemble forecasts from Graph-EFM achieve equivalent or lower errors than comparable deterministic models, with the added benefit of accurately capturing forecast uncertainty.


Neural Experts: Mixture of Experts for Implicit Neural Representations

Implicit Neural Representation;Surface Reconstruction;Mixture of Experts

Summary: We propose a mixture of experts architecture for reconstructing various signals (3D surfaces, images, audio) using a neural representation.

Abstract: Implicit neural representations (INRs) have proven effective in various tasks including image, shape, audio, and video reconstruction. These INRs typically learn the implicit field from sampled input points. This is often done using a single network for the entire domain, imposing many global constraints on a single function. In this paper, we propose a mixture of experts (MoE) implicit neural representation approach that enables learning local piece-wise continuous functions that simultaneously learns to subdivide the domain and fit it locally. We show that incorporating a mixture of experts architecture into existing INR formulations provides a boost in speed, accuracy, and memory requirements. Additionally, we introduce novel conditioning and pretraining methods for the gating network that improves convergence to the desired solution. We evaluate the effectiveness of our approach on multiple reconstruction tasks, including surface reconstruction, image reconstruction, and audio signal reconstruction and show improved performance compared to non-MoE methods. Code is available at our project page https://sitzikbs.github.io/neural-experts-projectpage/ .


Incentivizing Quality Text Generation via Statistical Contracts

Contract Theory;Contract Design;Moral Hazard;Natural Language Generation;LLM evaluation;Hypothesis Testing

Summary: We design pay-for-performance contracts that incentivize the use of high-quality LLMs for text generation.

Abstract: While the success of large language models (LLMs) increases demand for machine-generated text, current pay-per-token pricing schemes create a misalignment of incentives known in economics as moral hazard: Text-generating agents have strong incentive to cut costs by preferring a cheaper model over the cutting-edge one, and this can be done “behind the scenes” since the agent performs inference internally. In this work, we approach this issue from an economic perspective, by proposing a pay-for-performance, contract-based framework for incentivizing quality. We study a principal-agent game where the agent generates text using costly inference, and the contract determines the principal’s payment for the text according to an automated quality evaluation. Since standard contract theory is inapplicable when internal inference costs are unknown, we introduce cost-robust contracts. As our main theoretical contribution, we characterize optimal cost-robust contracts through a direct correspondence to optimal composite hypothesis tests from statistics, generalizing a result of Saig et al. (NeurIPS’23). We evaluate our framework empirically by deriving contracts for a range of objectives and LLM evaluation benchmarks, and find that cost-robust contracts sacrifice only a marginal increase in objective value compared to their cost-aware counterparts.


RoPINN: Region Optimized Physics-Informed Neural Networks

Physics-informed Neural Networks;PINN Training;Deep Learning

Summary: This paper proposes and theoretically studies a new training paradigm as region optimization. RoPINN is derived from the theory as a practical training algorithm, which can consistently benefit diverse PINN backbones on extensive PDEs.

Abstract: Physics-informed neural networks (PINNs) have been widely applied to solve partial differential equations (PDEs) by enforcing outputs and gradients of deep models to satisfy target equations. Due to the limitation of numerical computation, PINNs are conventionally optimized on finite selected points. However, since PDEs are usually defined on continuous domains, solely optimizing models on scattered points may be insufficient to obtain an accurate solution for the whole domain. To mitigate this inherent deficiency of the default scatter-point optimization, this paper proposes and theoretically studies a new training paradigm as region optimization. Concretely, we propose to extend the optimization process of PINNs from isolated points to their continuous neighborhood regions, which can theoretically decrease the generalization error, especially for hidden high-order constraints of PDEs. A practical training algorithm, Region Optimized PINN (RoPINN), is seamlessly derived from this new paradigm, which is implemented by a straightforward but effective Monte Carlo sampling method. By calibrating the sampling process into trust regions, RoPINN finely balances optimization and generalization error. Experimentally, RoPINN consistently boosts the performance of diverse PINNs on a wide range of PDEs without extra backpropagation or gradient calculation. Code is available at this repository: https://github.com/thuml/RoPINN.


Real-Time Selection Under General Constraints via Predictive Inference

Online multiple testing; Predictive inference; False selection rate; Individual and interactive constraints; Local false discovery rate.

Summary: We address online sample selection, introducing II-COS, a decision rule that efficiently identifies preferable samples meeting practical requirements by managing individual and interactive constraints.

Abstract: Real-time decision-making gets more attention in the big data era. Here, we consider the problem of sample selection in the online setting, where one encounters a possibly infinite sequence of individuals collected over time with covariate information available. The goal is to select samples of interest that are characterized by their unobserved responses until the user-specified stopping time. We derive a new decision rule that enables us to find more preferable samples that meet practical requirements by simultaneously controlling two types of general constraints: individual and interactive constraints, which include the widely utilized False Selection Rate (FSR), cost limitations, and diversity of selected samples. The key elements of our approach involve quantifying the uncertainty of response predictions via predictive inference and addressing individual and interactive constraints in a sequential manner. Theoretical and numerical results demonstrate the effectiveness of the proposed method in controlling both individual and interactive constraints.


Linear Causal Representation Learning from Unknown Multi-node Interventions

Causal representation learning;interventions;score-based methods;identifiability

Summary: We prove identifiability results and design algorithms for linear causal representation learning from unknown multi-node stochastic interventions.

Abstract: Despite the multifaceted recent advances in interventional causal representation learning (CRL), they primarily focus on the stylized assumption of single-node interventions. This assumption is not valid in a wide range of applications, and generally, the subset of nodes intervened in an interventional environment is fully unknown. This paper focuses on interventional CRL under unknown multi-node (UMN) interventional environments and establishes the first identifiability results for general latent causal models (parametric or nonparametric) under stochastic interventions (soft or hard) and linear transformation from the latent to observed space. Specifically, it is established that given sufficiently diverse interventional environments, (i) identifiability up to ancestors is possible using only soft interventions, and (ii) perfect identifiability is possible using hard interventions. Remarkably, these guarantees match the best-known results for more restrictive single-node interventions. Furthermore, CRL algorithms are also provided that achieve the identifiability guarantees. A central step in designing these algorithms is establishing the relationships between UMN interventional CRL and score functions associated with the statistical models of different interventional environments. Establishing these relationships also serves as constructive proof of the identifiability guarantees.


Stochastic Optimal Control Matching

Summary: We propose the first least squares loss to solve Stochastic Optimal Control problems, and show that it outperforms existing losses experimentally.

Abstract: Stochastic optimal control, which has the goal of driving the behavior of noisy systems, is broadly applicable in science, engineering and artificial intelligence. Our work introduces Stochastic Optimal Control Matching (SOCM), a novel Iterative Diffusion Optimization (IDO) technique for stochastic optimal control that stems from the same philosophy as the conditional score matching loss for diffusion models. That is, the control is learned via a least squares problem by trying to fit a matching vector field. The training loss, which is closely connected to the cross-entropy loss, is optimized with respect to both the control function and a family of reparameterization matrices which appear in the matching vector field. The optimization with respect to the reparameterization matrices aims at minimizing the variance of the matching vector field. Experimentally, our algorithm achieves lower error than all the existing IDO techniques for stochastic optimal control for three out of four control problems, in some cases by an order of magnitude. The key idea underlying SOCM is the path-wise reparameterization trick, a novel technique that may be of independent interest.


MonoMAE: Enhancing Monocular 3D Detection through Depth-Aware Masked Autoencoders

Monocular 3D Object Detection;Masked Autoencoders

Summary: This paper presents MonoMAE, a monocular 3D detector inspired by Masked Autoencoders that addresses the object occlusion issue in monocular 3D object detection by masking and reconstructing objects in the feature space.

Abstract: Monocular 3D object detection aims for precise 3D localization and identification of objects from a single-view image. Despite its recent progress, it often struggles while handling pervasive object occlusions that tend to complicate and degrade the prediction of object dimensions, depths, and orientations. We design MonoMAE, a monocular 3D detector inspired by Masked Autoencoders that addresses the object occlusion issue by masking and reconstructing objects in the feature space. MonoMAE consists of two novel designs. The first is depth-aware masking that selectively masks certain parts of non-occluded object queries in the feature space for simulating occluded object queries for network training. It masks non-occluded object queries by balancing the masked and preserved query portions adaptively according to the depth information. The second is lightweight query completion that works with the depth-aware masking to learn to reconstruct and complete the masked object queries. With the proposed feature-space occlusion and completion, MonoMAE learns enriched 3D representations that achieve superior monocular 3D detection performance qualitatively and quantitatively for both occluded and non-occluded objects. Additionally, MonoMAE learns generalizable representations that can work well in new domains.


Implicit Bias of Mirror Flow on Separable Data

Summary: We provide the implicit bias of mirror flow in the classification setting.

Abstract:
We examine the continuous-time counterpart of mirror descent, namely mirror flow, on classification problems which are linearly separable. Such problems are minimised ‘at infinity’ and have many possible solutions; we study which solution is preferred by the algorithm depending on the mirror potential. For exponential tailed losses and under mild assumptions on the potential, we show that the iterates converge in direction towards a
ϕ
∞
-maximum margin classifier. The function
ϕ
∞
is the horizon function of the mirror potential and characterises its shape ‘at infinity’. When the potential is separable, a simple formula allows to compute this function. We analyse several examples of potentials and provide numerical experiments highlighting our results.


TSDS: Data Selection for Task-Specific Model Finetuning

data selection;finetuning;foundation model;large language model;optimal transport

Summary: We present a framework to select data for task-specific model finetuning, guided by a small but representative set of examples from the target task.

Abstract: Finetuning foundation models for specific tasks is an emerging paradigm in modern machine learning. The efficacy of task-specific finetuning largely depends on the selection of appropriate training data. We present TSDS (Task-Specific Data Selection), a framework to select data for task-specific model finetuning, guided by a small but representative set of examples from the target task. To do so, we formulate data selection for task-specific finetuning as an optimization problem with a distribution alignment loss based on optimal transport to capture the discrepancy between the selected data and the target distribution. In addition, we add a regularizer to encourage the diversity of the selected data and incorporate kernel density estimation into the regularizer to reduce the negative effects of near-duplicates among the candidate data. We connect our optimization problem to nearest neighbor search and design efficient algorithms to compute the optimal solution based on approximate nearest neighbor search techniques. We evaluate our method on data selection for both continued pretraining and instruction tuning of language models. We show that instruction tuning using data selected by our method with a 1% selection ratio often outperforms using the full dataset and beats the baseline selection methods by 1.5 points in F1 score on average.


Reinforcement Learning with Lookahead Information

Summary: We study RL settings where either immediate rewards or transitions are observed before acting and show how to achieve tight regret compared to stronger baselines with similar information.

Abstract: We study reinforcement learning (RL) problems in which agents observe the reward or transition realizations at their current state before deciding which action to take. Such observations are available in many applications, including transactions, navigation and more. When the environment is known, previous work shows that this lookahead information can drastically increase the collected reward. However, outside of specific applications, existing approaches for interacting with unknown environments are not well-adapted to these observations. In this work, we close this gap and design provably-efficient learning algorithms able to incorporate lookahead information. To achieve this, we perform planning using the empirical distribution of the reward and transition observations, in contrast to vanilla approaches that only rely on estimated expectations. We prove that our algorithms achieve tight regret versus a baseline that also has access to lookahead information -- linearly increasing the amount of collected reward compared to agents that cannot handle lookahead information.


Corruption-Robust Linear Bandits: Minimax Optimality and Gap-Dependent Misspecification

Summary: We obtain minimax optimal bounds for corruption-robust linear bandits, and show that they can be used to obtain novel gap-dependent misspecification bounds in bandits and RL.

Abstract: In linear bandits, how can a learner effectively learn when facing corrupted rewards? While significant work has explored this question, a holistic understanding across different adversarial models and corruption measures is lacking, as is a full characterization of the minimax regret bounds. In this work, we compare two types of corruptions commonly considered: strong corruption, where the corruption level depends on the learner’s chosen action, and weak corruption, where the corruption level does not depend on the learner’s chosen action. We provide a unified framework to analyze these corruptions. For stochastic linear bandits, we fully characterize the gap between the minimax regret under strong and weak corruptions. We also initiate the study of corrupted adversarial linear bandits, obtaining upper and lower bounds with matching dependencies on the corruption level. Next, we reveal a connection between corruption-robust learning and learning with gap-dependent misspecification—a setting first studied by Liu et al. (2023a), where the misspecification level of an action or policy is proportional to its suboptimality. We present a general reduction that enables any corruption-robust algorithm to handle gap-dependent misspecification. This allows us to recover the results of Liu et al. (2023a) in a black-box manner and significantly generalize them to settings like linear MDPs, yielding the first results for gap-dependent misspecification in reinforcement learning. However, this general reduction does not attain the optimal rate for gap-dependent misspecification. Motivated by this, we develop a specialized algorithm that achieves optimal bounds for gap-dependent misspecification in linear bandits, thus answering an open question posed by Liu et al. (2023a).


The Feature Speed Formula: a flexible approach to scale hyper-parameters of deep neural networks

Feature Learning;Deep Neural Networks;One SGD step;Hyperparameter scaling;dynamical isometry

Summary: We propose an elementary approach to quantifying feature learning in wide and deep neural networks and to derive hyperparameter scalings.

Abstract:
Deep learning succeeds by doing hierarchical feature learning, yet tuning hyper-parameters (HP) such as initialization scales, learning rates etc., only give indirect control over this behavior. In this paper, we introduce a key notion to predict and control feature learning: the angle
θ
ℓ
between the feature updates and the backward pass (at layer index
ℓ
). We show that the magnitude of feature updates after one GD step, at any training time, can be expressed via a simple and general feature speed formula in terms of this angle
θ
ℓ
, the loss decay, and the magnitude of the backward pass. This angle
θ
ℓ
is controlled by the conditioning of the layer-to-layer Jacobians and at random initialization, it is determined by the spectrum of a certain kernel, which coincides with the Neural Tangent Kernel when
ℓ
=
depth
. Given
θ
ℓ
, the feature speed formula provides us with rules to adjust HPs (scales and learning rates) so as to satisfy certain dynamical properties, such as feature learning and loss decay. We investigate the implications of our approach for ReLU MLPs and ResNets in the large width-then-depth limit. Relying on prior work, we show that in ReLU MLPs with iid initialization, the angle degenerates with depth as
cos

(
θ
ℓ
)
=
Θ
(
1
/
ℓ
)
. In contrast, ResNets with branch scale
O
(
1
/
depth
)
maintain a non-degenerate angle
cos

(
θ
ℓ
)
=
Θ
(
1
)
. We use these insights to recover key properties of known HP scalings (such as
μ
P), and also introduce a new HP scaling for large depth ReLU MLPs with favorable theoretical properties.


On the Ability of Developers' Training Data Preservation of Learnware

Learnware;Model Specification;Reduced Kernel Mean Embedding;Data Preservation;Synthetic Data;Learnware Dock System

Summary: We conducted a theoretical analysis of the data protection capabilities of the Reduced Kernel Mean Embeding (RKME) specification in learnware.

Abstract: The learnware paradigm aims to enable users to leverage numerous existing well-trained models instead of building machine learning models from scratch. In this paradigm, developers worldwide can submit their well-trained models spontaneously into a learnware dock system, and the system helps developers generate specification for each model to form a learnware. As the key component, a specification should characterize the capabilities of the model, enabling it to be adequately identified and reused, while preserving the developer's original data. Recently, the RKME (Reduced Kernel Mean Embedding) specification was proposed and most commonly utilized. This paper provides a theoretical analysis of RKME specification about its preservation ability for developer's training data. By modeling it as a geometric problem on manifolds and utilizing tools from geometric analysis, we prove that the RKME specification is able to disclose none of the developer's original data and possesses robust defense against common inference attacks, while preserving sufficient information for effective learnware identification.


Focus On What Matters: Separated Models For Visual-Based RL Generalization

Summary: We propose SMG, which utilizes a reconstruction-based auxiliary task to extract task-relevant representations from visual observations and further strengths the generalization ability of RL agents with the help of two consistency losses.

Abstract: A primary challenge for visual-based Reinforcement Learning (RL) is to generalize effectively across unseen environments. Although previous studies have explored different auxiliary tasks to enhance generalization, few adopt image reconstruction due to concerns about exacerbating overfitting to task-irrelevant features during training. Perceiving the pre-eminence of image reconstruction in representation learning, we propose SMG (\blue{S}eparated \blue{M}odels for \blue{G}eneralization), a novel approach that exploits image reconstruction for generalization. SMG introduces two model branches to extract task-relevant and task-irrelevant representations separately from visual observations via cooperatively reconstruction. Built upon this architecture, we further emphasize the importance of task-relevant features for generalization. Specifically, SMG incorporates two additional consistency losses to guide the agent's focus toward task-relevant areas across different scenarios, thereby achieving free from overfitting. Extensive experiments in DMC demonstrate the SOTA performance of SMG in generalization, particularly excelling in video-background settings. Evaluations on robotic manipulation tasks further confirm the robustness of SMG in real-world applications. Source code is available at \url{https://anonymous.4open.science/r/SMG/}.


Hierarchical Selective Classification

Hierarchical Selective Classification;Hierarchical Uncertainty;Selective Classification;Non-Bayesian Uncertainty Estimation;CLIP

Summary: We extend selective classification to a hierarchical setting, showing outstanding results for various models.

Abstract: Deploying deep neural networks for risk-sensitive tasks necessitates an uncertainty estimation mechanism. This paper introduces hierarchical selective classification, extending selective classification to a hierarchical setting. Our approach leverages the inherent structure of class relationships, enabling models to reduce the specificity of their predictions when faced with uncertainty. In this paper, we first formalize hierarchical risk and coverage, and introduce hierarchical risk-coverage curves. Next, we develop algorithms for hierarchical selective classification (which we refer to as "inference rules"), and propose an efficient algorithm that guarantees a target accuracy constraint with high probability. Lastly, we conduct extensive empirical studies on over a thousand ImageNet classifiers, revealing that training regimes such as CLIP, pretraining on ImageNet21k and knowledge distillation boost hierarchical selective performance.


A Polar coordinate system represents syntax in large language models

Natural Language Processing;Large Language Models;Interpretability;Syntax;Linguistics;Cognitive Science

Summary: We show that the presence and type of syntactic relations in a sentence can be inferred respectively from distances and orientations in the activation space of language models

Abstract: Originally formalized with symbolic representations, syntactic trees may also be effectively represented in the activations of large language models (LLMs). Indeed, a ''Structural Probe'' can find a subspace of neural activations, where syntactically-related words are relatively close to one-another. However, this syntactic code remains incomplete: the distance between the Structural Probe word embeddings can represent the \emph{existence} but not the type and direction of syntactic relations. Here, we hypothesize that syntactic relations are, in fact, coded by the relative direction between nearby embeddings. To test this hypothesis, we introduce a ''Polar Probe'' trained to read syntactic relations from both the distance and the direction between word embeddings. Our approach reveals three main findings. First, our Polar Probe successfully recovers the type and direction of syntactic relations, and substantially outperforms the Structural Probe by nearly two folds. Second, we confirm that this polar coordinate system exists in a low-dimensional subspace of the intermediate layers of many LLMs and becomes increasingly precise in the latest frontier models. Third, we demonstrate with a new benchmark that similar syntactic relations are coded similarly across the nested levels of syntactic trees. Overall, this work shows that LLMs spontaneously learn a geometry of neural activations that explicitly represents the main symbolic structures of linguistic theory.


Dynamic Model Predictive Shielding for Provably Safe Reinforcement Learning

Safe Reinforcement Learning;Model Predictive Shielding;Planning;MCTS

Summary: The paper proposes a novel method for integrating a dynamic planner within a safe reinforcement learning framework, enabling progress towards the goal while recovering from unsafe situations.

Abstract: Among approaches for provably safe reinforcement learning, Model Predictive Shielding (MPS) has proven effective at complex tasks in continuous, high-dimensional state spaces, by leveraging a backup policy to ensure safety when the learned policy attempts to take risky actions. However, while MPS can ensure safety both during and after training, it often hinders task progress due to the conservative and task-oblivious nature of backup policies. This paper introduces Dynamic Model Predictive Shielding (DMPS), which optimizes reinforcement learning objectives while maintaining provable safety. DMPS employs a local planner to dynamically select safe recovery actions that maximize both short-term progress as well as long-term rewards. Crucially, the planner and the neural policy play a synergistic role in DMPS. When planning recovery actions for ensuring safety, the planner utilizes the neural policy to estimate long-term rewards, allowing it to observe beyond its short-term planning horizon. Conversely, the neural policy under training learns from the recovery plans proposed by the planner, converging to policies that are both high-performing and safe in practice. This approach guarantees safety during and after training, with bounded recovery regret that decreases exponentially with planning horizon depth. Experimental results demonstrate that DMPS converges to policies that rarely require shield interventions after training and achieve higher rewards compared to several state-of-the-art baselines.