Large Language Model Unlearning

Large Language Model; LLM Alignment; Machine Unlearning; AI Privacy; AI Security

Abstract: We study how to perform unlearning, i.e. forgetting undesirable (mis)behaviors, on large language models (LLMs). We show at least three scenarios of aligning LLMs with human preferences can benefit from unlearning: (1) removing harmful responses, (2) erasing copyright-protected content as requested, and (3) reducing hallucinations. Unlearning, as an alignment technique, has three advantages. (1) It only requires negative (e.g. harmful) examples, which are much easier and cheaper to collect (e.g. via red teaming or user reporting) than positive (e.g. helpful and often human-written) examples required in the standard alignment process. (2) It is computationally efficient. (3) It is especially effective when we know which training samples cause the misbehavior. To the best of our knowledge, our work is among the first to explore LLM unlearning. We are also among the first to formulate the settings, goals, and evaluations in LLM unlearning. Despite only having negative samples, our ablation study shows that unlearning can still achieve better alignment performance than RLHF with just 2% of its computational time.


Scale Equivariant Graph Metanetworks

graph neural networks;weight space networks;implicit neural representations;symmetries

Summary: We introduce a graph metanetwork framework that allows scaling and permutation equivariant  neural network processing.

Abstract: This paper pertains to an emerging machine learning paradigm: learning higher- order functions, i.e. functions whose inputs are functions themselves, particularly when these inputs are Neural Networks (NNs). With the growing interest in architectures that process NNs, a recurring design principle has permeated the field: adhering to the permutation symmetries arising from the connectionist structure of NNs. However, are these the sole symmetries present in NN parameterizations? Zooming into most practical activation functions (e.g. sine, ReLU, tanh) answers this question negatively and gives rise to intriguing new symmetries, which we collectively refer to as scaling symmetries, that is, non-zero scalar multiplications and divisions of weights and biases. In this work, we propose Scale Equivariant Graph MetaNetworks - ScaleGMNs, a framework that adapts the Graph Metanetwork (message-passing) paradigm by incorporating scaling symmetries and thus rendering neuron and edge representations equivariant to valid scalings. We introduce novel building blocks, of independent technical interest, that allow for equivariance or invariance with respect to individual scalar multipliers or their product and use them in all components of ScaleGMN. Furthermore, we prove that, under certain expressivity conditions, ScaleGMN can simulate the forward and backward pass of any input feedforward neural network. Experimental results demonstrate that our method advances the state-of-the-art performance for several datasets and activation functions, highlighting the power of scaling symmetries as an inductive bias for NN processing. The source code is publicly available at https://github.com/jkalogero/scalegmn.


ReplaceAnything3D: Text-Guided Object Replacement in 3D Scenes with Compositional Scene Representations

3D inpainting;Text-to-3D;Diffusion;Score-based Distillation;3D scenes

Summary: Replace objects in 3D scenes

Abstract: We introduce ReplaceAnything3D model RAM3D, a novel method for 3D object replacement in 3D scenes based on users' text description. Given multi-view images of a scene, a text prompt describing the object to replace, and another describing the new object, our Erase-and-Replace approach can effectively swap objects in 3D scenes with newly generated content while maintaining 3D consistency across multiple viewpoints. We demonstrate the versatility of RAM3D by applying it to various realistic 3D scene types, showcasing results of modified objects that blend in seamlessly with the scene without impacting its overall integrity.


Contrasting with Symile: Simple Model-Agnostic Representation Learning for Unlimited Modalities

multimodal;contrastive learning;representation learning;total correlation

Summary: Symile is a simple contrastive learning approach that captures higher-order information between any number of modalities and provides a flexible, architecture-agnostic objective for learning modality-specific representations.

Abstract: Contrastive learning methods, such as CLIP, leverage naturally paired data—for example, images and their corresponding text captions—to learn general representations that transfer efficiently to downstream tasks. While such approaches are generally applied to two modalities, domains such as robotics, healthcare, and video need to support many types of data at once. We show that the pairwise application of CLIP fails to capture joint information between modalities, thereby limiting the quality of the learned representations. To address this issue, we present Symile, a simple contrastive learning approach that captures higher-order information between any number of modalities. Symile provides a flexible, architecture-agnostic objective for learning modality-specific representations. To develop Symile's objective, we derive a lower bound on total correlation, and show that Symile representations for any set of modalities form a sufficient statistic for predicting the remaining modalities. Symile outperforms pairwise CLIP, even with modalities missing in the data, on cross-modal classification and retrieval across several experiments including on an original multilingual dataset of 33M image, text and audio samples and a clinical dataset of chest X-rays, electrocardiograms, and laboratory measurements. All datasets and code used in this work are publicly available at https://github.com/rajesh-lab/symile.


An Autoencoder-Like Nonnegative Matrix Co-Factorization for Improved Student Cognitive Modeling

Student Cognitive Modeling;Matrix Co-Factorization;Autoencoder

Summary: This paper presents an autoencoder-like nonnegative matrix co-factorization model of student cognition for better-predicting student exercise performance and estimating his or her knowledge proficiency in a subject.

Abstract: Student cognitive modeling (SCM) is a fundamental task in intelligent education, with applications ranging from personalized learning to educational resource allocation. By exploiting students' response logs, SCM aims to predict their exercise performance as well as estimate knowledge proficiency in a subject. Data mining approaches such as matrix factorization can obtain high accuracy in predicting student performance on exercises, but the knowledge proficiency is unknown or poorly estimated. The situation is further exacerbated if only sparse interactions exist between exercises and students (or knowledge concepts). To solve this dilemma, we root monotonicity (a fundamental psychometric theory on educational assessments) in a co-factorization framework and present an autoencoder-like nonnegative matrix co-factorization (AE-NMCF), which improves the accuracy of estimating the student's knowledge proficiency via an encoder-decoder learning pipeline. The resulting estimation problem is nonconvex with nonnegative constraints. We introduce a projected gradient method based on block coordinate descent with Lipschitz constants and guarantee the method's theoretical convergence. Experiments on several real-world data sets demonstrate the efficacy of our approach in terms of both performance prediction accuracy and knowledge estimation ability, when compared with existing student cognitive models.


Robust Reinforcement Learning with General Utility

robust reinforcement Learning;general utility;minimax optimization

Summary: We propose a new robust reinforcement learning framework with general utility, and design algorithms with provable convergence rates to stationary point or global optimum.

Abstract: Reinforcement Learning (RL) problem with general utility is a powerful decision making framework that covers standard RL with cumulative cost, exploration problems, and demonstration learning. Existing works on RL with general utility do not consider the robustness under environmental perturbation, which is important to adapt RL system in the real-world environment that differs from the training environment. To train a robust policy, we propose a robust RL framework with general utility, which subsumes many existing RL frameworks including RL, robust RL, RL with general utility, constrained RL, robust constrained RL, pure exploration, robust entropy regularized RL, etc. Then we focus on popular convex utility functions, with which our proposed learning framework is a challenging nonconvex-nonconcave minimax optimization problem, and design a two-phase stochastic policy gradient type algorithm and obtain its sample complexity result for gradient convergence. Furthermore, for convex utility on a widely used polyhedral ambiguity set, we design an algorithm and obtain its convergence rate to a global optimal solution.


Neuc-MDS: Non-Euclidean Multidimensional Scaling Through Bilinear Forms

multidimensional scaling;dimension reduction;non-Euclidean geometry

Summary: We introduce Neuc-MDS, an extension of classical multidimensional scaling to the non-Euclidean non-metrical setting.

Abstract: We introduce \textbf{N}on-\textbf{Euc}lidean-\textbf{MDS} (Neuc-MDS), which extends Multidimensional Scaling (MDS) to generate outputs that can be non-Euclidean and non-metric. The main idea is to generalize the inner product to other symmetric bilinear forms to utilize the negative eigenvalues of dissimiliarity Gram matrices. Neuc-MDS efficiently optimizes the choice of (both positive and negative) eigenvalues of the dissimilarity Gram matrix to reduce STRESS, the sum of squared pairwise error. We provide an in-depth error analysis and proofs of the optimality in minimizing lower bounds of STRESS. We demonstrate Neuc-MDS's ability to address limitations of classical MDS raised by prior research, and test it on various synthetic and real-world datasets in comparison with both linear and non-linear dimension reduction methods.


Optimal and Approximate Adaptive Stochastic Quantization

Summary: Optimal and near-optimal methods for unbiasedly quantizing large vectors on the fly while minimizing the mean squared error for the particular input

Abstract:
Quantization is a fundamental optimization for many machine learning (ML) use cases, including compressing gradients, model weights and activations, and datasets. The most accurate form of quantization is adaptive, where the error is minimized with respect to a given input rather than optimizing for the worst case. However, optimal adaptive quantization methods are considered infeasible in terms of both their runtime and memory requirements.
We revisit the Adaptive Stochastic Quantization (ASQ) problem and present algorithms that find optimal solutions with asymptotically improved time and space complexities. Our experiments indicate that our algorithms may open the door to using ASQ more extensively in a variety of ML applications. We also present an even faster approximation algorithm for quantizing large inputs on the fly.


EAI: Emotional Decision-Making of LLMs in Strategic Games and Ethical Dilemmas

Summary: Integration of emotions into LLMs in Ethics and Game Theory settings reveal significant and consistent effects on decision-making.

Abstract: One of the urgent tasks of artificial intelligence is to assess the safety and alignment of large language models (LLMs) with human behavior. Conventional verification only in pure natural language processing benchmarks can be insufficient. Since emotions often influence human decisions, this paper examines LLM alignment in complex strategic and ethical environments, providing an in-depth analysis of the drawbacks of our psychology and the emotional impact on decision-making in humans and LLMs. We introduce the novel EAI framework for integrating emotion modeling into LLMs to examine the emotional impact on ethics and LLM-based decision-making in various strategic games, including bargaining and repeated games. Our experimental study with various LLMs demonstrated that emotions can significantly alter the ethical decision-making landscape of LLMs, highlighting the need for robust mechanisms to ensure consistent ethical standards. Our game-theoretic analysis revealed that LLMs are susceptible to emotional biases influenced by model size, alignment strategies, and primary pretraining language. Notably, these biases often diverge from typical human emotional responses, occasionally leading to unexpected drops in cooperation rates, even under positive emotional influence. Such behavior complicates the alignment of multiagent systems, emphasizing the need for benchmarks that can rigorously evaluate the degree of emotional alignment. Our framework provides a foundational basis for developing such benchmarks.


Evaluating alignment between humans and neural network representations in image-based learning tasks

human alignment;neural network representations;generalization;function learning;decision-making

Summary: We compare humans and various pretrained neural networks in image-based learning tasks and identify factors that make neural networks perform more human-like.

Abstract: Humans represent scenes and objects in rich feature spaces, carrying information that allows us to generalise about category memberships and abstract functions with few examples. What determines whether a neural network model generalises like a human? We tested how well the representations of $86$ pretrained neural network models mapped to human learning trajectories across two tasks where humans had to learn continuous relationships and categories of natural images. In these tasks, both human participants and neural networks successfully identified the relevant stimulus features within a few trials, demonstrating effective generalisation. We found that while training dataset size was a core determinant of alignment with human choices, contrastive training with multi-modal data (text and imagery) was a common feature of currently publicly available models that predicted human generalisation. Intrinsic dimensionality of representations had different effects on alignment for different model types. Lastly, we tested three sets of human-aligned representations and found no consistent improvements in predictive accuracy compared to the baselines. In conclusion, pretrained neural networks can serve to extract representations for cognitive models, as they appear to capture some fundamental aspects of cognition that are transferable across tasks. Both our paradigms and modelling approach offer a novel way to quantify alignment between neural networks and humans and extend cognitive science into more naturalistic domains.


Improving Neural Network Surface Processing with Principal Curvatures

geometric deep learning;geometry processing;shape analysis;discrete differential geometry

Summary: Neural networks architectures designed to process surfaces can be improved by representing input surfaces via principal curvature

Abstract: The modern study and use of surfaces is a research topic grounded in centuries of mathematical and empirical inquiry. From a mathematical point of view, curvature is an invariant that characterises the intrinsic geometry and the extrinsic shape of a surface. Yet, in modern applications the focus has shifted away from finding expressive representations of surfaces, and towards the design of efficient neural network architectures to process them. The literature suggests a tendency to either overlook the representation of the processed surface, or use overcomplicated representations whose ability to capture the essential features of a surface is opaque. We propose using curvature as the input of neural network architectures for surface processing, and explore this proposition through experiments making use of the shape operator. Our results show that using curvature as input leads to significant a increase in performance on segmentation and classification tasks, while allowing far less computational overhead than current methods.


Temporal-Difference Learning Using Distributed Error Signals

Summary: We propose a new deep Q-learning algorithm that learns to solve RL tasks without sequential propagation of errors, which provides a potential explanation to credit assignment in biological reward-based learning.

Abstract: A computational problem in biological reward-based learning is how credit assignment is performed in the nucleus accumbens (NAc). Much research suggests that NAc dopamine encodes temporal-difference (TD) errors for learning value predictions. However, dopamine is synchronously distributed in regionally homogeneous concentrations, which does not support explicit credit assignment (like used by backpropagation). It is unclear whether distributed errors alone are sufficient for synapses to make coordinated updates to learn complex, nonlinear reward-based learning tasks. We design a new deep Q-learning algorithm, Artificial Dopamine, to computationally demonstrate that synchronously distributed, per-layer TD errors may be sufficient to learn surprisingly complex RL tasks. We empirically evaluate our algorithm on MinAtar, the DeepMind Control Suite, and classic control tasks, and show it often achieves comparable performance to deep RL algorithms that use backpropagation.


Finding Transformer Circuits With Edge Pruning

Summary: We propose a circuit finding method that prunes connections between model components, and show it performs and scales well.

Abstract: The path to interpreting a language model often proceeds via analysis of circuits---sparse computational subgraphs of the model that capture specific aspects of its behavior. Recent work has automated the task of discovering circuits. Yet, these methods have practical limitations, as they either rely on inefficient search algorithms or inaccurate approximations. In this paper, we frame circuit discovery as an optimization problem and propose Edge Pruning as an effective and scalable solution. Edge Pruning leverages gradient-based pruning techniques, but instead of removing neurons or components, prunes the edges between components. Our method finds circuits in GPT-2 that use less than half the number of edges than circuits found by previous methods while being equally faithful to the full model predictions on standard circuit-finding tasks. Edge Pruning is efficient on tasks involving up to 100,000 examples, outperforming previous methods in speed and producing substantially better circuits. It also perfectly recovers the ground-truth circuits in two models compiled with Tracr. Thanks to its efficiency, we scale Edge Pruning to CodeLlama-13B, a model over 100x the size of GPT-2. We use this setting for a case study, where we compare the mechanisms behind instruction prompting and in-context learning. We find two circuits with more than 99.96% sparsity that match the performance of the full model. Further analysis reveals that the mechanisms in the two settings overlap substantially. This shows that Edge Pruning is a practical and scalable tool for interpretability, which can shed light on behaviors that only emerge in large models.


Graph Diffusion Policy Optimization

Graph Generation;Diffusion Models;Reinforcement Learning

Abstract: Recent research has made significant progress in optimizing diffusion models for downstream objectives, which is an important pursuit in fields such as graph generation for drug design. However, directly applying these models to graph presents challenges, resulting in suboptimal performance. This paper introduces graph diffusion policy optimization (GDPO), a novel approach to optimize graph diffusion models for arbitrary (e.g., non-differentiable) objectives using reinforcement learning. GDPO is based on an eager policy gradient tailored for graph diffusion models, developed through meticulous analysis and promising improved performance. Experimental results show that GDPO achieves state-of-the-art performance in various graph generation tasks with complex and diverse objectives. Code is available at https://github.com/sail-sg/GDPO.


Provable Benefit of Cutout and CutMix for Feature Learning

Summary: We investigate the benefit of Cutout and CutMix for feature learning

Abstract: Patch-level data augmentation techniques such as Cutout and CutMix have demonstrated significant efficacy in enhancing the performance of vision tasks. However, a comprehensive theoretical understanding of these methods remains elusive. In this paper, we study two-layer neural networks trained using three distinct methods: vanilla training without augmentation, Cutout training, and CutMix training. Our analysis focuses on a feature-noise data model, which consists of several label-dependent features of varying rarity and label-independent noises of differing strengths. Our theorems demonstrate that Cutout training can learn low-frequency features that vanilla training cannot, while CutMix training can learn even rarer features that Cutout cannot capture. From this, we establish that CutMix yields the highest test accuracy among the three. Our novel analysis reveals that CutMix training makes the network learn all features and noise vectors "evenly" regardless of the rarity and strength, which provides an interesting insight into understanding patch-level augmentation.


Beyond the Doors of Perception: Vision Transformers Represent Relations Between Objects

visual reasoning;mechanistic interpretability;transformers;cognitive science

Summary: We use methods from mechanistic interpretability to investigate how Vision Transformers perform an abstract visual reasoning task.

Abstract: Though vision transformers (ViTs) have achieved state-of-the-art performance in a variety of settings, they exhibit surprising failures when performing tasks involving visual relations. This begs the question: how do ViTs attempt to perform tasks that require computing visual relations between objects? Prior efforts to interpret ViTs tend to focus on characterizing relevant low-level visual features. In contrast, we adopt methods from mechanistic interpretability to study the higher-level visual algorithms that ViTs use to perform abstract visual reasoning. We present a case study of a fundamental, yet surprisingly difficult, relational reasoning task: judging whether two visual entities are the same or different. We find that pretrained ViTs fine-tuned on this task often exhibit two qualitatively different stages of processing despite having no obvious inductive biases to do so: 1) a perceptual stage wherein local object features are extracted and stored in a disentangled representation, and 2) a relational stage wherein object representations are compared. In the second stage, we find evidence that ViTs can learn to represent somewhat abstract visual relations, a capability that has long been considered out of reach for artificial neural networks. Finally, we demonstrate that failures at either stage can prevent a model from learning a generalizable solution to our fairly simple tasks. By understanding ViTs in terms of discrete processing stages, one can more precisely diagnose and rectify shortcomings of existing and future models.


Off-policy estimation with adaptively collected data: the power of online learning

Causal inference;function approximation;learning theory;off-policy estimation;online learning;reinforcement learning

Summary: We provide non-asymptotic guarantees of the AIPW estimator using the framework of online learning for estimation of the treatment effect. We then give a lower bound to demonstrate the instance-optimality of the proposed estimator.

Abstract: We consider estimation of a linear functional of the treatment effect from adaptively collected data. This problem finds a variety of applications including off-policy evaluation in contextual bandits, and estimation of the average treatment effect in causal inference. While a certain class of augmented inverse propensity weighting (AIPW) estimators enjoys desirable asymptotic properties including the semi-parametric efficiency, much less is known about their non-asymptotic theory with adaptively collected data. To fill in the gap, we first present generic upper bounds on the mean-squared error of the class of AIPW estimators that crucially depends on a sequentially weighted error between the treatment effect and its estimates. Motivated by this, we propose a general reduction scheme that allows one to produce a sequence of estimates for the treatment effect via online learning to minimize the sequentially weighted estimation error. To illustrate this, we provide three concrete instantiations in (1) the tabular case; (2) the case of linear function approximation; and (3) the case of general function approximation for the outcome model. We then provide a local minimax lower bound to show the instance-dependent optimality of the AIPW estimator using no-regret online learning algorithms.


Private Algorithms for Stochastic Saddle Points and Variational Inequalities: Beyond Euclidean Geometry

Differential Privacy;Stochastic Saddle Point Problem;Stochastic Variational Inequality;Strong Gap;Stochastic Minimax Optimization;Algorithmic Stability

Abstract:
In this work, we conduct a systematic study of stochastic saddle point problems (SSP) and stochastic variational inequalities (SVI) under the constraint of
(
ϵ
,
δ
)
-differential privacy (DP) in both Euclidean and non-Euclidean setups. We first consider Lipschitz convex-concave SSPs in the
ℓ
p
/
ℓ
q
setup,
p
,
q
∈
[
1
,
2
]
. That is, we consider the case where the primal problem has an
ℓ
p
-setup (i.e., the primal parameter is constrained to an
ℓ
p
bounded domain and the loss is
ℓ
p
-Lipschitz with respect to the primal parameter) and the dual problem has an
ℓ
q
setup. Here, we obtain a bound of
O
~
(
1
n
+
d
n
ϵ
)
on the strong SP-gap, where
n
is the number of samples and
d
is the dimension. This rate is nearly optimal for any
p
,
q
∈
[
1
,
2
]
. Without additional assumptions, such as smoothness or linearity requirements, prior work under DP has only obtained this rate when
p
=
q
=
2
(i.e., only in the Euclidean setup). Further, existing algorithms have each only been shown to work for specific settings of
p
and
q
and under certain assumptions on the loss and the feasible set, whereas we provide a general algorithm for DP SSPs whenever
p
,
q
∈
[
1
,
2
]
. Our result is obtained via a novel analysis of the recursive regularization algorithm. In particular, we develop new tools for analyzing generalization, which may be of independent interest. Next, we turn our attention towards SVIs with a monotone, bounded and Lipschitz operator and consider
ℓ
p
-setups,
p
∈
[
1
,
2
]
. Here, we provide the first analysis which obtains a bound on the strong VI-gap of
O
~
(
1
n
+
d
n
ϵ
)
. For
p
−
1
=
Ω
(
1
)
, this rate is near optimal due to existing lower bounds. To obtain this result, we develop a modified version of recursive regularization. Our analysis builds on the techniques we develop for SSPs as well as employing additional novel components which handle difficulties arising from adapting the recursive regularization framework to SVIs.


Conformalized Multiple Testing after Data-dependent Selection

multiple testing;conformal p-value;conformal inference;selective inference;distribution-free

Summary: We propose to construct the Selective Conformal p-value, which takes into account the selection effects to guarantee the false discovery rate in the predictive setting

Abstract: The task of distinguishing individuals of interest from a vast pool of candidates using predictive models has garnered significant attention in recent years. This task can be framed as a conformalized multiple testing procedure, which aims at quantifying prediction uncertainty by controlling the false discovery rate (FDR) via conformal inference. In this paper, we tackle the challenge of conformalized multiple testing after data-dependent selection procedures. To guarantee the construction of valid test statistics that accurately capture the distorted distribution resulting from the selection process, we leverage a holdout labeled set to closely emulate the selective distribution. Our approach involves adaptively picking labeled data to create a calibration set based on the stability of the selection rule. This strategy ensures that the calibration data and the selected test unit are exchangeable, allowing us to develop valid conformal p-values. Implementing with the famous Benjamini-Hochberg (BH) procedure, it effectively controls the FDR over the selected subset. To handle the randomness of the selected subset and the dependence among the constructed p-values, we establish a unified theoretical framework. This framework extends the application of conformalized multiple testing to complex selective settings. Furthermore, we conduct numerical studies to showcase the effectiveness and validity of our procedures across various scenarios.


Globally Convergent Variational Inference

forward KL divergence; neural posterior estimation; neural tangent kernel; convex optimization

Summary: Utilizing convexity of the forward KL divergence, we establish a global convergence result for fitting an amortized variational posterior by analyzing neural tangent kernel (NTK) dynamics in the large-width setting.

Abstract: In variational inference (VI), an approximation of the posterior distribution is selected from a family of distributions through numerical optimization. With the most common variational objective function, known as the evidence lower bound (ELBO), only convergence to a local optimum can be guaranteed. In this work, we instead establish the global convergence of a particular VI method. This VI method, which may be considered an instance of neural posterior estimation (NPE), minimizes an expectation of the inclusive (forward) KL divergence to fit a variational distribution that is parameterized by a neural network. Our convergence result relies on the neural tangent kernel (NTK) to characterize the gradient dynamics that arise from considering the variational objective in function space. In the asymptotic regime of a fixed, positive-definite neural tangent kernel, we establish conditions under which the variational objective admits a unique solution in a reproducing kernel Hilbert space (RKHS). Then, we show that the gradient descent dynamics in function space converge to this unique function. In ablation studies and practical problems, we demonstrate that our results explain the behavior of NPE in non-asymptotic finite-neuron settings, and show that NPE outperforms ELBO-based optimization, which often converges to shallow local optima.


Pearls from Pebbles: Improved Confidence Functions for Auto-labeling

Auto-labeling;Confidence Calibration;Failure Prediction;Selective Classification

Summary: We introduce Colander, a novel post-hoc method addressing overconfidence in threshold-based auto-labeling (TBAL). Colander achieves up to 60% better coverage than baselines.

Abstract: Auto-labeling is an important family of techniques that produce labeled training sets with minimum manual annotation. A prominent variant, threshold-based auto-labeling (TBAL), works by finding thresholds on a model's confidence scores above which it can accurately automatically label unlabeled data. However, many models are known to produce overconfident scores, leading to poor TBAL performance. While a natural idea is to apply off-the-shelf calibration methods to alleviate the overconfidence issue, we show that such methods fall short. Rather than experimenting with ad-hoc choices of confidence functions, we propose a framework for studying the optimal TBAL confidence function. We develop a tractable version of the framework to obtain Colander (Confidence functions for Efficient and Reliable Auto-labeling), a new post-hoc method specifically designed to maximize performance in TBAL systems. We perform an extensive empirical evaluation of Colander and compare it against methods designed for calibration. Colander achieves up to 60% improvement on coverage over the baselines while maintaining error level below 5% and using the same amount of labeled data.


Noise-Aware Differentially Private Regression via Meta-Learning

differential privacy;meta-learning;neural processes;Gaussian processes;sim-to-real;probabilistic regression

Summary: We train a neural network that can output a differentially private probabilistic regression model from a data set in one forward pass.

Abstract: Many high-stakes applications require machine learning models that protect user privacy and provide well-calibrated, accurate predictions. While Differential Privacy (DP) is the gold standard for protecting user privacy, standard DP mechanisms typically significantly impair performance. One approach to mitigating this issue is pre-training models on simulated data before DP learning on the private data. In this work we go a step further, using simulated data to train a meta-learning model that combines the Convolutional Conditional Neural Process (ConvCNP) with an improved functional DP mechanism of Hall et al. (2013), yielding the DPConvCNP. DPConvCNP learns from simulated data how to map private data to a DP predictive model in one forward pass, and then provides accurate, well-calibrated predictions. We compare DPConvCNP with a DP Gaussian Process (GP) baseline with carefully tuned hyperparameters. The DPConvCNP outperforms the GP baseline, especially on non-Gaussian data, yet is much faster at test time and requires less tuning.


Computational Aspects of Bayesian Persuasion under Approximate Best Response

Bayesian persuasion;computational complexity;robustness;approximate best response.

Summary: We give algorithms and hardness results for Bayesian persuasion under approximate best response.

Abstract:
We study Bayesian persuasion under approximate best response, where the receiver may choose any action that is not too much suboptimal, given their posterior belief upon receiving the signal. We focus on the computational aspects of the problem, aiming to design algorithms that efficiently compute (almost) optimal strategies for the sender. Despite the absence of the revelation principle --- which has been one of the most powerful tools in Bayesian persuasion --- we design polynomial-time exact algorithms for the problem when either the state space or the action space is small, as well as a quasi-polynomial-time approximation scheme (QPTAS) for the general problem. On the negative side, we show there is no polynomial-time exact algorithm for the general problem unless
P
=
NP
. Our results build on several new algorithmic ideas, which might be useful in other principal-agent problems where robustness is desired.


Leveraging Hallucinations to Reduce Manual Prompt Dependency in Promptable Segmentation

Camouflaged Object Detection; Transfer Learning; Test-time Domain Adaptation; Manual-free Promptable Segmentation; Unsupervised Learning

Summary: We propose using hallucinations as prior knowledge to extract and validate task-related information, which helps generate instance-specific prompts for reducing reliance on manual prompts in promptable segmentation.

Abstract: Promptable segmentation typically requires instance-specific manual prompts to guide the segmentation of each desired object. To minimize such a need, task-generic promptable segmentation has been introduced, which employs a single task-generic prompt to segment various images of different objects in the same task. Current methods use Multimodal Large Language Models (MLLMs) to reason detailed instance-specific prompts from a task-generic prompt for improving segmentation accuracy. The effectiveness of this segmentation heavily depends on the precision of these derived prompts. However, MLLMs often suffer hallucinations during reasoning, resulting in inaccurate prompting. While existing methods focus on eliminating hallucinations to improve a model, we argue that MLLM hallucinations can reveal valuable contextual insights when leveraged correctly, as they represent pre-trained large-scale knowledge beyond individual images. In this paper, we first utilize hallucinations to mine task-related information from images and verify its accuracy to enhance precision of the generated prompts. Specifically, we introduce an iterative \textbf{Pro}mpt-\textbf{Ma}sk \textbf{C}ycle generation framework (ProMaC) with a prompt generator and a mask generator. The prompt generator uses a multi-scale chain of thought prompting, initially leveraging hallucinations to extract extended contextual prompts on a test image. These hallucinations are then minimized to formulate precise instance-specific prompts, directing the mask generator to produce masks that are consistent with task semantics by mask semantic alignment. Iteratively the generated masks induce the prompt generator to focus more on task-relevant image areas and reduce irrelevant hallucinations, resulting jointly in better prompts and masks. Experiments on 5 benchmarks demonstrate the effectiveness of ProMaC. Code is in https://lwpyh.github.io/ProMaC/.


Spectral-Risk Safe Reinforcement Learning with Convergence Guarantees

Safe Reinforcement Learning;Risk Constraint;Spectral Risk Measure

Summary: We propose a safe RL algorithm with spectral risk constraints, which shows convergence to an optimum in tabular settings.

Abstract: The field of risk-constrained reinforcement learning (RCRL) has been developed to effectively reduce the likelihood of worst-case scenarios by explicitly handling risk-measure-based constraints. However, the nonlinearity of risk measures makes it challenging to achieve convergence and optimality. To overcome the difficulties posed by the nonlinearity, we propose a spectral risk measure-constrained RL algorithm, spectral-risk-constrained policy optimization (SRCPO), a bilevel optimization approach that utilizes the duality of spectral risk measures. In the bilevel optimization structure, the outer problem involves optimizing dual variables derived from the risk measures, while the inner problem involves finding an optimal policy given these dual variables. The proposed method, to the best of our knowledge, is the first to guarantee convergence to an optimum in the tabular setting. Furthermore, the proposed method has been evaluated on continuous control tasks and showed the best performance among other RCRL algorithms satisfying the constraints. Our code is available at https://github.com/rllab-snu/Spectral-Risk-Constrained-RL.


Optimization Algorithm Design via Electric Circuits

Convex optimization;Distributed optimization;Decentralized optimization;ADMM;Alternating direction method of multipliers;PG-EXTRA;Performance estimation problem;Continuous-time analysis;first-order optimization;proximal methods

Summary: We design optimization algorithms using electric RLC circuits.

Abstract: We present a novel methodology for convex optimization algorithm design using ideas from electric RLC circuits. Given an optimization problem, the first stage of the methodology is to design an appropriate electric circuit whose continuous-time dynamics converge to the solution of the optimization problem at hand. Then, the second stage is an automated, computer-assisted discretization of the continuous-time dynamics, yielding a provably convergent discrete-time algorithm. Our methodology recovers many classical (distributed) optimization algorithms and enables users to quickly design and explore a wide range of new algorithms with convergence guarantees.


Weisfeiler and Leman Go Loopy: A New Hierarchy for Graph Representational Learning

Graph Neural Networks;Weisfeiler-Leman (WL) Test;Homomorphism Counting;Theory and Expressivity in GNNs;Cactus Graphs

Summary: We introduce GNNs that can count cycles and homomorphisms of cactus graphs, surpassing the limitations of existing GNNs while being scalable on real-world graphs.

Abstract:
We introduce
r
-loopy Weisfeiler-Leman (
r
-
ℓ
WL), a novel hierarchy of graph isomorphism tests and a corresponding GNN framework,
r
-
ℓ
MPNN, that can count cycles up to length
r
+
2
. Most notably, we show that
r
-
ℓ
WL can count homomorphisms of cactus graphs. This extends 1-WL, which can only count homomorphisms of trees and, in fact, is incomparable to
k
-WL for any fixed
k
. We empirically validate the expressive and counting power of
r
-
ℓ
MPNN on several synthetic datasets and demonstrate the scalability and strong performance on various real-world datasets, particularly on sparse graphs.


Aligning Model Properties via Conformal Risk Control

Alignment;Conformal Prediction;Conformal Risk Control;Property Testing

Summary: Proposes a novel approach for post-training model alignment using conformal risk control, defining alignment using ideas from property testing

Abstract:
AI model alignment is crucial due to inadvertent biases in training data and the underspecified machine learning pipeline, where models with excellent test metrics may not meet end-user requirements. While post-training alignment via human feedback shows promise, these methods are often limited to generative AI settings where humans can interpret and provide feedback on model outputs. In traditional non-generative settings with numerical or categorical outputs, detecting misalignment through single-sample outputs remains challenging, and enforcing alignment during training requires repeating costly training processes. In this paper we consider an alternative strategy. We propose interpreting model alignment through property testing, defining an aligned model
f
as one belonging to a subset
P
of functions that exhibit specific desired behaviors. We focus on post-processing a pre-trained model
f
to better align with
P
using conformal risk control. Specifically, we develop a general procedure for converting queries for testing a given property
P
to a collection of loss functions suitable for use in a conformal risk control algorithm. We prove a probabilistic guarantee that the resulting conformal interval around
f
contains a function approximately satisfying
P
. We exhibit applications of our methodology on a collection of supervised learning datasets for (shape-constrained) properties such as monotonicity and concavity. The general procedure is flexible and can be applied to a wide range of desired properties. Finally, we prove that pre-trained models will always require alignment techniques even as model sizes or training data increase, as long as the training data contains even small biases.


Minimax Optimal and Computationally Efficient Algorithms for Distributionally Robust Offline Reinforcement Learning

offline reinforcement learning;distributionally robust Markov decision processes;function approximation

Summary: This paper studies instance dependent upper and lower bounds under the setting of offline linear DRMDPs.

Abstract: Distributionally robust offline reinforcement learning (RL), which seeks robust policy training against environment perturbation by modeling dynamics uncertainty, calls for function approximations when facing large state-action spaces. However, the consideration of dynamics uncertainty introduces essential nonlinearity and computational burden, posing unique challenges for analyzing and practically employing function approximation. Focusing on a basic setting where the nominal model and perturbed models are linearly parameterized, we propose minimax optimal and computationally efficient algorithms realizing function approximation and initiate the study on instance-dependent suboptimality analysis in the context of robust offline RL. Our results uncover that function approximation in robust offline RL is essentially distinct from and probably harder than that in standard offline RL. Our algorithms and theoretical results crucially depend on a novel function approximation mechanism incorporating variance information, a new procedure of suboptimality and estimation uncertainty decomposition, a quantification of the robust value function shrinkage, and a meticulously designed family of hard instances, which might be of independent interest.


Generating Code World Models with Large Language Models Guided by Monte Carlo Tree Search

Large Language Models;code generation;MCTS;model-based reinforcement learning

Summary: We propose to model RL environments with code written by an LLM, propose a method to improve code generation for this task and show how to plan with code world models.

Abstract: In this work we consider Code World Models, world models generated by a Large Language Model (LLM) in the form of Python code for model-based Reinforcement Learning (RL). Calling code instead of LLMs for planning has potential to be more precise, reliable, interpretable, and extremely efficient. However, writing appropriate Code World Models requires the ability to understand complex instructions, to generate exact code with non-trivial logic and to self-debug a long program with feedback from unit tests and environment trajectories. To address these challenges, we propose Generate, Improve and Fix with Monte Carlo Tree Search (GIF-MCTS), a new code generation strategy for LLMs. To test our approach in an offline RL setting, we introduce the Code World Models Benchmark (CWMB), a suite of program synthesis and planning tasks comprised of 18 diverse RL environments paired with corresponding textual descriptions and curated trajectories. GIF-MCTS surpasses all baselines on the CWMB and two other benchmarks, and we show that the Code World Models synthesized with it can be successfully used for planning, resulting in model-based RL agents with greatly improved sample efficiency and inference speed.


Compact Language Models via Pruning and Knowledge Distillation

Summary: A novel structured pruning and retraining approach for LLMs that produces strong models using a small fraction of original training data

Abstract: Large language models (LLMs) targeting different deployment scales and sizes are currently produced by training each variant from scratch; this is extremely compute-intensive. In this paper, we investigate if pruning an existing LLM and then re-training it with a fraction <3% of the original training data can be a suitable alternative to repeated, full retraining. To this end, we develop a set of practical and effective compression best practices for LLMs that combine depth, width, attention and MLP pruning with knowledge distillation-based retraining; we arrive at these best practices through a detailed empirical exploration of pruning strategies for each axis, methods to combine axes, distillation strategies, and search techniques for arriving at optimal compressed architectures. We use this guide to compress the Nemotron-4 family of LLMs by a factor of 2-4x, and compare their performance to similarly-sized models on a variety of language modeling tasks. On these tasks, we perform better than Nemotron-3 8B and LLaMa2 7B using up to 40x fewer training tokens}, on par with Mistral 7B and Gemma 7B using up to 85x fewer tokens and slightly worse than LLaMa3 8B using up to 159x fewer tokens. Our models also compare favorably to state-of-the-art compression techniques from the literature.


No "Zero-Shot" Without Exponential Data: Pretraining Concept Frequency Determines Multimodal Model Performance

Multimodal Datasets;Long-tailed Concept Distribution;CLIP Models;Diffusion Models;Data-Centric ML

Summary: We show that multimodal models require exponentially more data on a concept to linearly improve their performance on tasks pertaining to that concept, highlighting extreme sample inefficiency.

Abstract:
Web-crawled pretraining datasets underlie the impressive "zero-shot" evaluation performance of multimodal models, such as CLIP for classification and Stable-Diffusion for image generation. However, it is unclear how meaningful the notion of "zero-shot" generalization is for such multimodal models, as it is not known to what extent their pretraining datasets encompass the downstream concepts targeted for during "zero-shot" evaluation. In this work, we ask: How is the performance of multimodal models on downstream concepts influenced by the frequency of these concepts in their pretraining datasets?
We comprehensively investigate this question across 34 models and 5 standard pretraining datasets (CC-3M, CC-12M, YFCC-15M, LAION-400M, LAION-Aesthetics), generating over 300GB of data artifacts. We consistently find that, far from exhibiting "zero-shot" generalization, multimodal models require exponentially more data to achieve linear improvements in downstream "zero-shot" performance, following a sample inefficient log-linear scaling trend. This trend persists even when controlling for sample-level similarity between pretraining and downstream datasets, and testing on purely synthetic data distributions. Furthermore, upon benchmarking models on long-tailed data sampled based on our analysis, we demonstrate that multimodal models across the board perform poorly. We contribute this long-tail test set as the Let it Wag! benchmark to further research in this direction. Taken together, our study reveals an exponential need for training data which implies that the key to "zero-shot" generalization capabilities under large-scale training data and compute paradigms remains to be found.


Coded Computing for Resilient Distributed Computing: A Learning-Theoretic Framework

Coded Computing;Distributed Computing;Non-Parametric Regression;Smoothing Spline;Kernel Ridge Regression

Summary: We propose a new framework for coded computing, based on learning theory, to handle general computation and we provide theoretical justification for its benefits as well as experimental evaluations. It strictly outperforms the state of the art.

Abstract:
Coded computing has emerged as a promising framework for tackling significant challenges in large-scale distributed computing, including the presence of slow, faulty, or compromised servers. In this approach, each worker node processes a combination of the data, rather than the raw data itself. The final result then is decoded from the collective outputs of the worker nodes. However, there is a significant gap between current coded computing approaches and the broader landscape of general distributed computing, particularly when it comes to machine learning workloads. To bridge this gap, we propose a novel foundation for coded computing, integrating the principles of learning theory, and developing a framework that seamlessly adapts with machine learning applications. In this framework, the objective is to find the encoder and decoder functions that minimize the loss function, defined as the mean squared error between the estimated and true values. Facilitating the search for the optimum decoding and functions, we show that the loss function can be upper-bounded by the summation of two terms: the generalization error of the decoding function and the training error of the encoding function. Focusing on the second-order Sobolev space, we then derive the optimal encoder and decoder. We show that in the proposed solution, the mean squared error of the estimation decays with the rate of
O
(
S
3
N
−
3
)
and
O
(
S
8
5
N
−
3
5
)
in noiseless and noisy computation settings, respectively, where
N
is the number of worker nodes with at most
S
slow servers (stragglers). Finally, we evaluate the proposed scheme on inference tasks for various machine learning models and demonstrate that the proposed framework outperforms the state-of-the-art in terms of accuracy and rate of convergence.


SWT-Bench: Testing and Validating Real-World Bug-Fixes with Code Agents

language model;test generation;code agent

Summary: LLM based Code Agents are suitable for generating software tests in large and complex code bases, introducing a new paradigm for test generation and additional metrics for Code Agent performance.

Abstract: Rigorous software testing is crucial for developing and maintaining high-quality code, making automated test generation a promising avenue for both improving software quality and boosting the effectiveness of code generation methods. However, while code generation with Large Language Models (LLMs) is an extraordinarily active research area, test generation remains relatively unexplored. We address this gap and investigate the capability of LLM-based Code Agents to formalize user issues into test cases. To this end, we propose a novel benchmark based on popular GitHub repositories, containing real-world issues, ground-truth bug-fixes, and golden tests. We find that LLMs generally perform surprisingly well at generating relevant test cases, with Code Agents designed for code repair exceeding the performance of systems designed specifically for test generation. Further, as test generation is a similar but more structured task than code generation, it allows for a more fine-grained analysis using issue reproduction rate and coverage changes, providing a dual metric for analyzing systems designed for code repair. Finally, we find that generated tests are an effective filter for proposed code fixes, doubling the precision of SWE-Agent. We release all data and code at https://github.com/logic-star-ai/SWT-Bench.


A Bayesian Approach to Data Point Selection

Bayesian;LLM;Data selection;Data unbalancing;Data denoising;Domain adaptation

Summary: BADS (Bayesian Data Point Selection)

Abstract: Data point selection (DPS) is becoming a critical topic in deep learning due to the ease of acquiring uncurated training data compared to the difficulty of obtaining curated or processed data. Existing approaches to DPS are predominantly based on a bi-level optimisation (BLO) formulation, which is demanding in terms of memory and computation, and exhibits some theoretical defects regarding minibatches. Thus, we propose a novel Bayesian approach to DPS. We view the DPS problem as posterior inference in a novel Bayesian model where the posterior distributions of the instance-wise weights and the main neural network parameters are inferred under a reasonable prior and likelihood model. We employ stochastic gradient Langevin MCMC sampling to learn the main network and instance-wise weights jointly, ensuring convergence even with minibatches. Our update equation is comparable to the widely used SGD and much more efficient than existing BLO-based methods. Through controlled experiments in both the vision and language domains, we present the proof-of-concept. Additionally, we demonstrate that our method scales effectively to large language models and facilitates automated per-task optimization for instruction fine-tuning datasets.


Disentangling the Roles of Distinct Cell Classes with Cell-Type Dynamical Systems

neuroscience;neural dynamics;animal decision making

Summary: We introduce the cell-type dynamical systems (CTDS) model, which extends latent linear dynamical systems to incorporate cell-type information when modeling neural activity.

Abstract:
Latent dynamical systems have been widely used to characterize the dynamics of neural population activity in the brain. However, these models typically ignore the fact that the brain contains multiple cell types. This limits their ability to capture the functional roles of distinct cell classes, and to predict the effects of cell-specific perturbations on neural activity or behavior. To overcome these limitations, we introduce the `"cell-type dynamical systems" (CTDS) model. This model extends latent linear dynamical systems to contain distinct latent variables for each cell class, with biologically inspired constraints on both dynamics and emissions. To illustrate our approach, we consider neural recordings with distinct excitatory (E) and inhibitory (I) populations.
The CTDS model defines separate latents for both cell types, and constrains the dynamics so that E (I) latents have a strictly positive (negative) effects on other latents. We applied CTDS to recordings from rat frontal orienting fields (FOF) and anterior dorsal striatum (ADS) during an auditory decision-making task. The model achieved higher accuracy than a standard linear dynamical system (LDS), and revealed that the animal's choice can be decoded from both E and I latents and thus is not restricted to a single cell-class. We also performed in-silico optogenetic perturbation experiments in the FOF and ADS, and found that CTDS was able to replicate the experimentally observed effects of different perturbations on behavior, whereas a standard LDS model---which does not differentiate between cell types---did not. Crucially, our model allowed us to understand the effects of these perturbations by revealing the dynamics of different cell-specific latents. Finally, CTDS can also be used to identify cell types for neurons whose class labels are unknown in electrophysiological recordings. These results illustrate the power of the CTDS model to provide more accurate and more biologically interpretable descriptions of neural population dynamics and their relationship to behavior.


Model Reconstruction Using Counterfactual Explanations: A Perspective From Polytope Theory

model extraction;counterfactual explanations;decision boundary shift;query complexity

Summary: We propose novel performance guarantees and strategies for leveraging counterfactual explanations in model reconstruction.

Abstract: Counterfactual explanations provide ways of achieving a favorable model outcome with minimum input perturbation. However, counterfactual explanations can also be leveraged to reconstruct the model by strategically training a surrogate model to give similar predictions as the original (target) model. In this work, we analyze how model reconstruction using counterfactuals can be improved by further leveraging the fact that the counterfactuals also lie quite close to the decision boundary. Our main contribution is to derive novel theoretical relationships between the error in model reconstruction and the number of counterfactual queries required using polytope theory. Our theoretical analysis leads us to propose a strategy for model reconstruction that we call Counterfactual Clamping Attack (CCA) which trains a surrogate model using a unique loss function that treats counterfactuals differently than ordinary instances. Our approach also alleviates the related problem of decision boundary shift that arises in existing model reconstruction approaches when counterfactuals are treated as ordinary instances. Experimental results demonstrate that our strategy improves fidelity between the target and surrogate model predictions on several datasets.


UDPM: Upsampling Diffusion Probabilistic Models

Summary: We propose an efficient diffusion model that is based on adding noise + upsampling and a novel training strategy, which leads to state-of-the-art generation results on CIFAR-10 and other datasets

Abstract: Denoising Diffusion Probabilistic Models (DDPM) have recently gained significant attention. DDPMs compose a Markovian process that begins in the data domain and gradually adds noise until reaching pure white noise. DDPMs generate high-quality samples from complex data distributions by defining an inverse process and training a deep neural network to learn this mapping. However, these models are inefficient because they require many diffusion steps to produce aesthetically pleasing samples. Additionally, unlike generative adversarial networks (GANs), the latent space of diffusion models is less interpretable. In this work, we propose to generalize the denoising diffusion process into an Upsampling Diffusion Probabilistic Model (UDPM). In the forward process, we reduce the latent variable dimension through downsampling, followed by the traditional noise perturbation. As a result, the reverse process gradually denoises and upsamples the latent variable to produce a sample from the data distribution. We formalize the Markovian diffusion processes of UDPM and demonstrate its generation capabilities on the popular FFHQ, AFHQv2, and CIFAR10 datasets. UDPM generates images with as few as three network evaluations, whose overall computational cost is less than a single DDPM or EDM step while achieving an FID score of 6.86. This surpasses current state-of-the-art efficient diffusion models that use a single denoising step for sampling. Additionally, UDPM offers an interpretable and interpolable latent space, which gives it an advantage over traditional DDPMs. Our code is available online: \url{https://github.com/shadyabh/UDPM/}


FAST: A Dual-tier Few-Shot Learning Paradigm for Whole Slide Image Classification

Whole Slide Image Classification;Few-shot Learning;Vision-Language Model Adaption;Multimodal Large Model

Summary: We propose a novel and efficient dual-tier few-shot learning paradigm for WSI classification.  This paradigm can effectively reduce the fine-grained annotation cost of WSI while fully utilizing limited WSI data.

Abstract: The expensive fine-grained annotation and data scarcity have become the primary obstacles for the widespread adoption of deep learning-based Whole Slide Images (WSI) classification algorithms in clinical practice. Unlike few-shot learning methods in natural images that can leverage the labels of each image, existing few-shot WSI classification methods only utilize a small number of fine-grained labels or weakly supervised slide labels for training in order to avoid expensive fine-grained annotation. They lack sufficient mining of available WSIs, severely limiting WSI classification performance. To address the above issues, we propose a novel and efficient dual-tier few-shot learning paradigm for WSI classification, named FAST. FAST consists of a dual-level annotation strategy and a dual-branch classification framework. Firstly, to avoid expensive fine-grained annotation, we collect a very small number of WSIs at the slide level, and annotate an extremely small number of patches. Then, to fully mining the available WSIs, we use all the patches and available patch labels to build a cache branch, which utilizes the labeled patches to learn the labels of unlabeled patches and through knowledge retrieval for patch classification. In addition to the cache branch, we also construct a prior branch that includes learnable prompt vectors, using the text encoder of visual-language models for patch classification. Finally, we integrate the results from both branches to achieve WSI classification. Extensive experiments on binary and multi-class datasets demonstrate that our proposed method significantly surpasses existing few-shot classification methods and approaches the accuracy of fully supervised methods with only 0.22% annotation costs. All codes and models will be publicly available on https://github.com/fukexue/FAST.


Mixed Dynamics In Linear Networks: Unifying the Lazy and Active Regimes

Linear Networks;Lazy Regime;Active Regime;Training Dynamics;Phase Diagram

Summary: We derive a simple formula for training dynamics of linear networks that not only unifies the lazy and balanced dynamics, but reveals the existence of mixed dynamics.

Abstract: The training dynamics of linear networks are well studied in two distinct setups: the lazy regime and balanced/active regime, depending on the initialization and width of the network. We provide a surprisingly simple unifying formula for the evolution of the learned matrix that contains as special cases both lazy and balanced regimes but also a mixed regime in between the two. In the mixed regime, a part of the network is lazy while the other is balanced. More precisely the network is lazy along singular values that are below a certain threshold and balanced along those that are above the same threshold. At initialization, all singular values are lazy, allowing for the network to align itself with the task, so that later in time, when some of the singular value cross the threshold and become active they will converge rapidly (convergence in the balanced regime is notoriously difficult in the absence of alignment). The mixed regime is the `best of both worlds': it converges from any random initialization (in contrast to balanced dynamics which require special initialization), and has a low rank bias (absent in the lazy dynamics). This allows us to prove an almost complete phase diagram of training behavior as a function of the variance at initialization and the width, for a MSE training task.


Generative Modelling of Structurally Constrained Graphs

Graph Generative Models;Constrained Diffusion

Summary: We propose a constrained discrete diffusion framework for generating graphs that adhere to specific structural properties. This framework achieves state-of-the-art performance on both synthetic and digital pathology datasets.

Abstract: Graph diffusion models have emerged as state-of-the-art techniques in graph generation; yet, integrating domain knowledge into these models remains challenging. Domain knowledge is particularly important in real-world scenarios, where invalid generated graphs hinder deployment in practical applications. Unconstrained and conditioned graph diffusion models fail to guarantee such domain-specific structural properties. We present ConStruct, a novel framework that enables graph diffusion models to incorporate hard constraints on specific properties, such as planarity or acyclicity. Our approach ensures that the sampled graphs remain within the domain of graphs that satisfy the specified property throughout the entire trajectory in both the forward and reverse processes. This is achieved by introducing an edge-absorbing noise model and a new projector operator. ConStruct demonstrates versatility across several structural and edge-deletion invariant constraints and achieves state-of-the-art performance for both synthetic benchmarks and attributed real-world datasets. For example, by incorporating planarity constraints in digital pathology graph datasets, the proposed method outperforms existing baselines, improving data validity by up to 71.1 percentage points.


DiffLight: A Partial Rewards Conditioned Diffusion Model for Traffic Signal Control with Missing Data

Traffic signal control;Reinforcement learning;Diffusion model;Spatial-temporal data

Summary: We propose DiffLight, a conditional diffusion framework, unifying traffic data imputation and decision-making for TSC with missing data.

Abstract: The application of reinforcement learning in traffic signal control (TSC) has been extensively researched and yielded notable achievements. However, most existing works for TSC assume that traffic data from all surrounding intersections is fully and continuously available through sensors. In real-world applications, this assumption often fails due to sensor malfunctions or data loss, making TSC with missing data a critical challenge. To meet the needs of practical applications, we introduce DiffLight, a novel conditional diffusion model for TSC under data-missing scenarios in the offline setting. Specifically, we integrate two essential sub-tasks, i.e., traffic data imputation and decision-making, by leveraging a Partial Rewards Conditioned Diffusion (PRCD) model to prevent missing rewards from interfering with the learning process. Meanwhile, to effectively capture the spatial-temporal dependencies among intersections, we design a Spatial-Temporal transFormer (STFormer) architecture. In addition, we propose a Diffusion Communication Mechanism (DCM) to promote better communication and control performance under data-missing scenarios. Extensive experiments on five datasets with various data-missing scenarios demonstrate that DiffLight is an effective controller to address TSC with missing data. The code of DiffLight is released at https://github.com/lokol5579/DiffLight-release.


Many-Shot In-Context Learning

large language models;in-context learning;long-context models

Summary: We investigate the many-shot in-context learning regime -- prompting large language models with hundreds or thousands of examples -- for a wide range of tasks.

Abstract: Large language models (LLMs) excel at few-shot in-context learning (ICL) -- learning from a few examples provided in context at inference, without any weight updates. Newly expanded context windows allow us to investigate ICL with hundreds or thousands of examples – the many-shot regime. Going from few-shot to many-shot, we observe significant performance gains across a wide variety of generative and discriminative tasks. While promising, many-shot ICL can be bottlenecked by the available amount of human-generated outputs. To mitigate this limitation, we explore two new settings: (1) "Reinforced ICL" that uses model-generated chain-of-thought rationales in place of human rationales, and (2) "Unsupervised ICL" where we remove rationales from the prompt altogether, and prompts the model only with domain-specific inputs. We find that both Reinforced and Unsupervised ICL can be quite effective in the many-shot regime, particularly on complex reasoning tasks. We demonstrate that, unlike few-shot learning, many-shot learning is effective at overriding pretraining biases, can learn high-dimensional functions with numerical inputs, and performs comparably to supervised fine-tuning. Finally, we reveal the limitations of next-token prediction loss as an indicator of downstream ICL performance.


Vector Quantization Prompting for Continual Learning

continual learning;incremental learning;life-long learning;image classification;deep learning

Summary: This study focuses on one critical deficiency inherent in current prompt-based continual learning methods, i.e., the end-to-end optimization of prompt selection with task loss while keeping its discrete nature as task knowledge representation.

Abstract: Continual learning requires to overcome catastrophic forgetting when training a single model on a sequence of tasks. Recent top-performing approaches are prompt-based methods that utilize a set of learnable parameters (i.e., prompts) to encode task knowledge, from which appropriate ones are selected to guide the fixed pre-trained model in generating features tailored to a certain task. However, existing methods rely on predicting prompt identities for prompt selection, where the identity prediction process cannot be optimized with task loss. This limitation leads to sub-optimal prompt selection and inadequate adaptation of pre-trained features for a specific task. Previous efforts have tried to address this by directly generating prompts from input queries instead of selecting from a set of candidates. However, these prompts are continuous, which lack sufficient abstraction for task knowledge representation, making them less effective for continual learning. To address these challenges, we propose VQ-Prompt, a prompt-based continual learning method that incorporates Vector Quantization (VQ) into end-to-end training of a set of discrete prompts. In this way, VQ-Prompt can optimize the prompt selection process with task loss and meanwhile achieve effective abstraction of task knowledge for continual learning. Extensive experiments show that VQ-Prompt outperforms state-of-the-art continual learning methods across a variety of benchmarks under the challenging class-incremental setting.


Feint Behaviors and Strategies: Formalization, Implementation and Evaluation

Feint Behaviors;Multi-Player Games;Multi-Agent Reinforcement Learning

Summary: The first comprehensive formalization of Feint behaviors at action-level and strategy-level, and provide concrete implementation and quantitative evaluation in Multi-Player games.

Abstract: Feint behaviors refer to a set of deceptive behaviors in a nuanced manner, which enable players to obtain temporal and spatial advantages over opponents in competitive games. Such behaviors are crucial tactics in most competitive multi-player games (e.g., boxing, fencing, basketball, motor racing, etc.). However, existing literature does not provide a comprehensive (and/or concrete) formalization for Feint behaviors, and their implications on game strategies. In this work, we introduce the first comprehensive formalization of Feint behaviors at both action-level and strategy-level, and provide concrete implementation and quantitative evaluation of them in multi-player games. The key idea of our work is to (1) allow automatic generation of Feint behaviors via Palindrome-directed templates, combine them into meaningful behavior sequences via a Dual-Behavior Model; (2) concertize the implications from our formalization of Feint on game strategies, in terms of temporal, spatial, and their collective impacts respectively; and (3) provide a unified implementation scheme of Feint behaviors in existing MARL frameworks. The experimental results show that our design of Feint behaviors can (1) greatly improve the game reward gains; (2) significantly improve the diversity of Multi-Player Games; and (3) only incur negligible overheads in terms of time consumption.


2DQuant: Low-bit Post-Training Quantization for Image Super-Resolution

Quantization;Image super resolution;Low bit;Post-training quantization.

Summary: A dual-stage low-bit post-training quantization algorithm for image super-resolution

Abstract: Low-bit quantization has become widespread for compressing image super-resolution (SR) models for edge deployment, which allows advanced SR models to enjoy compact low-bit parameters and efficient integer/bitwise constructions for storage compression and inference acceleration, respectively. However, it is notorious that low-bit quantization degrades the accuracy of SR models compared to their full-precision (FP) counterparts. Despite several efforts to alleviate the degradation, the transformer-based SR model still suffers severe degradation due to its distinctive activation distribution. In this work, we present a dual-stage low-bit post-training quantization (PTQ) method for image super-resolution, namely 2DQuant, which achieves efficient and accurate SR under low-bit quantization. The proposed method first investigates the weight and activation and finds that the distribution is characterized by coexisting symmetry and asymmetry, long tails. Specifically, we propose Distribution-Oriented Bound Initialization (DOBI), using different searching strategies to search a coarse bound for quantizers. To obtain refined quantizer parameters, we further propose Distillation Quantization Calibration (DQC), which employs a distillation approach to make the quantized model learn from its FP counterpart. Through extensive experiments on different bits and scaling factors, the performance of DOBI can reach the state-of-the-art (SOTA) while after stage two, our method surpasses existing PTQ in both metrics and visual effects. 2DQuant gains an increase in PSNR as high as 4.52dB on Set5 (x2) compared with SOTA when quantized to 2-bit and enjoys a 3.60x compression ratio and 5.08x speedup ratio. The code and models are available at https://github.com/Kai-Liu001/2DQuant.


Disentangling Interpretable Factors with Supervised Independent Subspace Principal Component Analysis

Principal Component Analysis (PCA);Disentanglement Representation Learning;Computational Biology

Summary: A multi-subspace extension of PCA to disentangle interpretable subspaces of variations with supervision.

Abstract:
The success of machine learning models relies heavily on effectively representing high-dimensional data. However, ensuring data representations capture human-understandable concepts remains difficult, often requiring the incorporation of prior knowledge and decomposition of data into multiple subspaces. Traditional linear methods fall short in modeling more than one space, while more expressive deep learning approaches lack interpretability. Here, we introduce Supervised Independent Subspace Principal Component Analysis (
sisPCA
), a PCA extension designed for multi-subspace learning. Leveraging the Hilbert-Schmidt Independence Criterion (HSIC),
sisPCA
incorporates supervision and simultaneously ensures subspace disentanglement. We demonstrate
sisPCA
's connections with autoencoders and regularized linear regression and showcase its ability to identify and separate hidden data structures through extensive applications, including breast cancer diagnosis from image features, learning aging-associated DNA methylation changes, and single-cell analysis of malaria infection. Our results reveal distinct functional pathways associated with malaria colonization, underscoring the essentiality of explainable representation in high-dimensional data analysis.


InterControl: Zero-shot Human Interaction Generation by Controlling Every Joint

human motion generation;human interaction generation;diffusion model;controllable generation

Summary: the first method to generate human interactions of arbitrary number of humans in a zero-shot manner with only single-person training data

Abstract: Text-conditioned motion synthesis has made remarkable progress with the emergence of diffusion models. However, the majority of these motion diffusion models are primarily designed for a single character and overlook multi-human interactions. In our approach, we strive to explore this problem by synthesizing human motion with interactions for a group of characters of any size in a zero-shot manner. The key aspect of our approach is the adaptation of human-wise interactions as pairs of human joints that can be either in contact or separated by a desired distance. In contrast to existing methods that necessitate training motion generation models on multi-human motion datasets with a fixed number of characters, our approach inherently possesses the flexibility to model human interactions involving an arbitrary number of individuals, thereby transcending the limitations imposed by the training data. We introduce a novel controllable motion generation method, InterControl, to encourage the synthesized motions maintaining the desired distance between joint pairs. It consists of a motion controller and an inverse kinematics guidance module that realistically and accurately aligns the joints of synthesized characters to the desired location. Furthermore, we demonstrate that the distance between joint pairs for human-wise interactions can be generated using an off-the-shelf Large Language Model (LLM). Experimental results highlight the capability of our framework to generate interactions with multiple human characters and its potential to work with off-the-shelf physics-based character simulators. Code is available at https://github.com/zhenzhiwang/intercontrol.


Credal Learning Theory

Statistical learning;imprecise probabilities;credal sets;epistemic and aleatory uncertainties

Summary: We develop Credal Learning Theory, which allows to derive tighter bounds wrt SLT by leveraging a finite sample of training sets

Abstract: Statistical learning theory is the foundation of machine learning, providing theoretical bounds for the risk of models learned from a (single) training set, assumed to issue from an unknown probability distribution. In actual deployment, however, the data distribution may (and often does) vary, causing domain adaptation/generalization issues. In this paper we lay the foundations for a `credal' theory of learning, using convex sets of probabilities (credal sets) to model the variability in the data-generating distribution. Such credal sets, we argue, may be inferred from a finite sample of training sets. Bounds are derived for the case of finite hypotheses spaces (both assuming realizability or not), as well as infinite model spaces, which directly generalize classical results.


DEFT: Efficient Fine-tuning of Diffusion Models by Learning the Generalised $h$-transform

Inverse problems;Generative Modelling;Diffusion Models;Conditional Generative Modelling;Diffusion model guidance

Summary: Novel and highly efficient fine-tuning algorithm for diffusion models motivated by theoretical formulations of conditional sampling in SDEs

Abstract:
Generative modelling paradigms based on denoising diffusion processes have emerged as a leading candidate for conditional sampling in inverse problems. In many real-world applications, we often have access to large, expensively trained unconditional diffusion models, which we aim to exploit for improving conditional sampling. Most recent approaches are motivated heuristically and lack a unifying framework, obscuring connections between them. Further, they often suffer from issues such as being very sensitive to hyperparameters, being expensive to train or needing access to weights hidden behind a closed API. In this work, we unify conditional training and sampling using the mathematically well-understood Doob's h-transform. This new perspective allows us to unify many existing methods under a common umbrella. Under this framework, we propose DEFT (Doob's h-transform Efficient FineTuning), a new approach for conditional generation that simply fine-tunes a very small network to quickly learn the conditional
h
-transform, while keeping the larger unconditional network unchanged. DEFT is much faster than existing baselines while achieving state-of-the-art performance across a variety of linear and non-linear benchmarks. On image reconstruction tasks, we achieve speedups of up to 1.6
×
, while having the best perceptual quality on natural images and reconstruction performance on medical images. Further, we also provide initial experiments on protein motif scaffolding and outperform reconstruction guidance methods.


ConStat: Performance-Based Contamination Detection in Large Language Models

large language models;model evaluation;contamination detection

Summary: We present a statistical method that aims to detect contamination in language models as artificially inflated and non-generalizing benchmark performance.

Abstract: Public benchmarks play an essential role in the evaluation of large language models. However, data contamination can lead to inflated performance, rendering them unreliable for model comparison. It is therefore crucial to detect contamination and estimate its impact on measured performance. Unfortunately, existing detection methods can be easily evaded and fail to quantify contamination. To overcome these limitations, we propose a novel definition of contamination as artificially inflated and non-generalizing benchmark performance instead of the inclusion of benchmark samples in the training data. This perspective enables us to detect any model with inflated performance, i.e., performance that does not generalize to rephrased samples, synthetic samples from the same distribution, or different benchmarks for the same task. Based on this insight, we develop ConStat, a statistical method that reliably detects and quantifies contamination by comparing performance between a primary and reference benchmark relative to a set of reference models. We demonstrate the effectiveness of ConStat in an extensive evaluation of diverse model architectures, benchmarks, and contamination scenarios and find high levels of contamination in multiple popular models including Mistral, Llama, Yi, and the top-3 Open LLM Leaderboard models.


MTGS: A Novel Framework for Multi-Person Temporal Gaze Following and Social Gaze Prediction

gaze following;social gaze prediction;multi-task learning

Summary: We propose a new architecture and dataset for jointly modelling gaze following and social gaze prediction

Abstract: Gaze following and social gaze prediction are fundamental tasks providing insights into human communication behaviors, intent, and social interactions. Most previous approaches addressed these tasks separately, either by designing highly specialized social gaze models that do not generalize to other social gaze tasks or by considering social gaze inference as an ad-hoc post-processing of the gaze following task. Furthermore, the vast majority of gaze following approaches have proposed models that can handle only one person at a time and are static, therefore failing to take advantage of social interactions and temporal dynamics. In this paper, we address these limitations and introduce a novel framework to jointly predict the gaze target and social gaze label for all people in the scene. It comprises (i) a temporal, transformer-based architecture that, in addition to frame tokens, handles person-specific tokens capturing the gaze information related to each individual; (ii) a new dataset, VSGaze, built from multiple gaze following and social gaze datasets by extending and validating head detections and tracks, and unifying annotation types. We demonstrate that our model can address and benefit from training on all tasks jointly, achieving state-of-the-art results for multi-person gaze following and social gaze prediction. Our annotations and code will be made publicly available.


xLSTM: Extended Long Short-Term Memory

Summary: We extend the LSTM architecture with exponential gating and new memory structures and show that this new xLSTM performs favorably on large-scale language modeling tasks.

Abstract: In the 1990s, the constant error carousel and gating were introduced as the central ideas of the Long Short-Term Memory (LSTM). Since then, LSTMs have stood the test of time and contributed to numerous deep learning success stories, in particular they constituted the first Large Language Models (LLMs). However, the advent of the Transformer technology with parallelizable self-attention at its core marked the dawn of a new era, outpacing LSTMs at scale. We now raise a simple question: How far do we get in language modeling when scaling LSTMs to billions of parameters, leveraging the latest techniques from modern LLMs, but mitigating known limitations of LSTMs? Firstly, we introduce exponential gating with appropriate normalization and stabilization techniques. Secondly, we modify the LSTM memory structure, obtaining: (i) sLSTM with a scalar memory, a scalar update, and new memory mixing, (ii) mLSTM that is fully parallelizable with a matrix memory and a covariance update rule. Integrating these LSTM extensions into residual block backbones yields xLSTM blocks that are then residually stacked into xLSTM architectures. Exponential gating and modified memory structures boost xLSTM capabilities to perform favorably when compared to state-of-the-art Transformers and State Space Models, both in performance and scaling.


Persistent Homology for High-dimensional Data Based on Spectral Methods

persistent homology;spectral methods-sequencing;topology;topological data analysis;curse of dimensionality;effective resistance;diffusion distance;single-cell RNA

Summary: Traditional persistent homology and its standard extensions fail on high-dimensional data, but persistent homology with spectral distances works well.

Abstract: Persistent homology is a popular computational tool for analyzing the topology of point clouds, such as the presence of loops or voids. However, many real-world datasets with low intrinsic dimensionality reside in an ambient space of much higher dimensionality. We show that in this case traditional persistent homology becomes very sensitive to noise and fails to detect the correct topology. The same holds true for existing refinements of persistent homology. As a remedy, we find that spectral distances on the k-nearest-neighbor graph of the data, such as diffusion distance and effective resistance, allow to detect the correct topology even in the presence of high-dimensional noise. Moreover, we derive a novel closed-form formula for effective resistance, and describe its relation to diffusion distances. Finally, we apply these methods to high-dimensional single-cell RNA-sequencing data and show that spectral distances allow robust detection of cell cycle loops.


One Sample Fits All: Approximating All Probabilistic Values Simultaneously and Efficiently

Beta Shapley values;weighted Banzhaf values;approximation;datamodels

Summary: We explore the possibilities of approximating all probabilistic values simultaneously and efficiently, examples of probabilistic values include Beta Shapley values and weighted Banzhaf values.

Abstract:
The concept of probabilistic values, such as Beta Shapley values and weighted Banzhaf values, has gained recent attention in applications like feature attribution and data valuation. However, exact computation of these values is often exponentially expensive, necessitating approximation techniques. Prior research has shown that the choice of probabilistic values significantly impacts downstream performance, with no universally superior option. Consequently, one may have to approximate multiple candidates and select the best-performing one. Although there have been many efforts to develop efficient estimators, none are intended to approximate all probabilistic values both simultaneously and efficiently. In this work, we embark on the first exploration of achieving this goal. Adhering to the principle of maximum sample reuse and avoiding amplifying factors, we propose a one-sample-fits-all framework parameterized by a sampling vector to approximate intermediate terms that can be converted to any probabilistic value. Leveraging the concept of
(
ϵ
,
δ
)
-approximation, we theoretically identify a key formula that effectively determines the convergence rate of our framework. By optimizing the sampling vector using this formula, we obtain i) a one-for-all estimator that achieves the currently best time complexity for all probabilistic values on average, and ii) a faster generic estimator with the sampling vector optimally tuned for each probabilistic value. Particularly, our one-for-all estimator achieves the fastest convergence rate on Beta Shapley values, including the well-known Shapley value, both theoretically and empirically. Finally, we establish a connection between probabilistic values and the least square regression used in (regularized) datamodels, showing that our one-for-all estimator can solve a family of datamodels simultaneously. Our code is available at https://github.com/watml/one-for-all.


Probabilistic Conformal Distillation for Enhancing Missing Modality Robustness

Robust Learning;Multimodal Learning;Missing Modality

Summary: We propose a PCD method to handle the missing modality problem, which transfers privileged information of modality-complete representation by considering the indeterminacy in the mapping from incompleteness to completeness.

Abstract: Multimodal models trained on modality-complete data are plagued with severe performance degradation when encountering modality-missing data. Prevalent cross-modal knowledge distillation-based methods precisely align the representation of modality-missing data and that of its modality-complete counterpart to enhance robustness. However, due to the irreparable information asymmetry, this determinate alignment is too stringent, easily inducing modality-missing features to capture spurious factors erroneously. In this paper, a novel multimodal Probabilistic Conformal Distillation (PCD) method is proposed, which considers the inherent indeterminacy in this alignment. Given a modality-missing input, our goal is to learn the unknown Probability Density Function (PDF) of the mapped variables in the modality-complete space, rather than relying on the brute-force point alignment. Specifically, PCD models the modality-missing feature as a probabilistic distribution, enabling it to satisfy two characteristics of the PDF. One is the extremes of probabilities of modality-complete feature points on the PDF, and the other is the geometric consistency between the modeled distributions and the peak points of different PDFs. Extensive experiments on a range of benchmark datasets demonstrate the superiority of PCD over state-of-the-art methods. Code is available at: https://github.com/mxchen-mc/PCD.


Lambda: Learning Matchable Prior For Entity Alignment with Unlabeled Dangling Cases

Knowledge Graph;Entity Alignment;Positive-Unlabeled Learning;Dangling Cases

Summary: entity alignment with unlabeled dangling entity pineer work using novel PU learning algorithm

Abstract: We investigate the entity alignment (EA) problem with unlabeled dangling cases, meaning that partial entities have no counterparts in the other knowledge graph (KG), yet these entities are unlabeled. The problem arises when the source and target graphs are of different scales, and it is much cheaper to label the matchable pairs than the dangling entities. To address this challenge, we propose the framework \textit{Lambda} for dangling detection and entity alignment. Lambda features a GNN-based encoder called KEESA with a spectral contrastive learning loss for EA and a positive-unlabeled learning algorithm called iPULE for dangling detection. Our dangling detection module offers theoretical guarantees of unbiasedness, uniform deviation bounds, and convergence. Experimental results demonstrate that each component contributes to overall performances that are superior to baselines, even when baselines additionally exploit 30% of dangling entities labeled for training.


Linking In-context Learning in Transformers to Human Episodic Memory

in-context learning;Transformer;induction head;episodic memory;mechanistic interpretability

Summary: This paper explores a striking similarity between the in-context learning mechanisms of Transformer models and human episodic memory, revealing parallel computational processes in artificial and biological intelligence systems.

Abstract: Understanding connections between artificial and biological intelligent systems can reveal fundamental principles of general intelligence. While many artificial intelligence models have a neuroscience counterpart, such connections are largely missing in Transformer models and the self-attention mechanism. Here, we examine the relationship between interacting attention heads and human episodic memory. We focus on induction heads, which contribute to in-context learning in Transformer-based large language models (LLMs). We demonstrate that induction heads are behaviorally, functionally, and mechanistically similar to the contextual maintenance and retrieval (CMR) model of human episodic memory. Our analyses of LLMs pre-trained on extensive text data show that CMR-like heads often emerge in the intermediate and late layers, qualitatively mirroring human memory biases. The ablation of CMR-like heads suggests their causal role in in-context learning. Our findings uncover a parallel between the computational mechanisms of LLMs and human memory, offering valuable insights into both research fields.


Transferable Boltzmann Generators

Boltzmann Generators;Normalizing Flows;Sampling Problem;Flow Matching;Molecular Dynamics

Summary: We introduce transferable Boltzmann Generators that allow efficient sampling on unseen small peptide systems

Abstract: The generation of equilibrium samples of molecular systems has been a long-standing problem in statistical physics. Boltzmann Generators are a generative machine learning method that addresses this issue by learning a transformation via a normalizing flow from a simple prior distribution to the target Boltzmann distribution of interest. Recently, flow matching has been employed to train Boltzmann Generators for small molecular systems in Cartesian coordinates. We extend this work and propose a first framework for Boltzmann Generators that are transferable across chemical space, such that they predict zero-shot Boltzmann distributions for test molecules without being retraining for these systems. These transferable Boltzmann Generators allow approximate sampling from the target distribution of unseen systems, as well as efficient reweighting to the target Boltzmann distribution. The transferability of the proposed framework is evaluated on dipeptides, where we show that it generalizes efficiently to unseen systems. Furthermore, we demonstrate that our proposed architecture enhances the efficiency of Boltzmann Generators trained on single molecular systems.


Flexible task abstractions emerge in linear networks with fast and bounded units

Deep linear networks;Learning dynamics;Cognitive Science;Cognitive control;Task representations

Summary: We train neural networks in changing environments and show that task abstractions emerge in parameters trained with fast learning rate and heavily regularized. The task abstractions can then support cognitive flexibility.

Abstract: Animals survive in dynamic environments changing at arbitrary timescales, but such data distribution shifts are a challenge to neural networks. To adapt to change, neural systems may change a large number of parameters, which is a slow process involving forgetting past information. In contrast, animals leverage distribution changes to segment their stream of experience into tasks and associate them with internal task abstracts. Animals can then respond flexibly by selecting the appropriate task abstraction. However, how such flexible task abstractions may arise in neural systems remains unknown. Here, we analyze a linear gated network where the weights and gates are jointly optimized via gradient descent, but with neuron-like constraints on the gates including a faster timescale, non-negativity, and bounded activity. We observe that the weights self-organize into modules specialized for tasks or sub-tasks encountered, while the gates layer forms unique representations that switch the appropriate weight modules (task abstractions). We analytically reduce the learning dynamics to an effective eigenspace, revealing a virtuous cycle: fast adapting gates drive weight specialization by protecting previous knowledge, while weight specialization in turn increases the update rate of the gating layer. Task switching in the gating layer accelerates as a function of curriculum block size and task training, mirroring key findings in cognitive neuroscience. We show that the discovered task abstractions support generalization through both task and subtask composition, and we extend our findings to a non-linear network switching between two tasks. Overall, our work offers a theory of cognitive flexibility in animals as arising from joint gradient descent on synaptic and neural gating in a neural network architecture.