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Dec 12

Kolmogorov-Arnold Neural Networks for High-Entropy Alloys Design

A wide range of deep learning-based machine learning techniques are extensively applied to the design of high-entropy alloys (HEAs), yielding numerous valuable insights. Kolmogorov-Arnold Networks (KAN) is a recently developed architecture that aims to improve both the accuracy and interpretability of input features. In this work, we explore three different datasets for HEA design and demonstrate the application of KAN for both classification and regression models. In the first example, we use a KAN classification model to predict the probability of single-phase formation in high-entropy carbide ceramics based on various properties such as mixing enthalpy and valence electron concentration. In the second example, we employ a KAN regression model to predict the yield strength and ultimate tensile strength of HEAs based on their chemical composition and process conditions including annealing time, cold rolling percentage, and homogenization temperature. The third example involves a KAN classification model to determine whether a certain composition is an HEA or non-HEA, followed by a KAN regressor model to predict the bulk modulus of the identified HEA, aiming to identify HEAs with high bulk modulus. In all three examples, KAN either outperform or match the performance in terms of accuracy such as F1 score for classification and Mean Square Error (MSE), and coefficient of determination (R2) for regression of the multilayer perceptron (MLP) by demonstrating the efficacy of KAN in handling both classification and regression tasks. We provide a promising direction for future research to explore advanced machine learning techniques, which lead to more accurate predictions and better interpretability of complex materials, ultimately accelerating the discovery and optimization of HEAs with desirable properties.

  • 3 authors
·
Oct 10, 2024

AdaMerging: Adaptive Model Merging for Multi-Task Learning

Multi-task learning (MTL) aims to empower a model to tackle multiple tasks simultaneously. A recent development known as task arithmetic has revealed that several models, each fine-tuned for distinct tasks, can be directly merged into a single model to execute MTL without necessitating a retraining process using the initial training data. Nevertheless, this direct addition of models often leads to a significant deterioration in the overall performance of the merged model. This decline occurs due to potential conflicts and intricate correlations among the multiple tasks. Consequently, the challenge emerges of how to merge pre-trained models more effectively without using their original training data. This paper introduces an innovative technique called Adaptive Model Merging (AdaMerging). This approach aims to autonomously learn the coefficients for model merging, either in a task-wise or layer-wise manner, without relying on the original training data. Specifically, our AdaMerging method operates as an automatic, unsupervised task arithmetic scheme. It leverages entropy minimization on unlabeled test samples from the multi-task setup as a surrogate objective function to iteratively refine the merging coefficients of the multiple models. Our experimental findings across eight tasks demonstrate the efficacy of the AdaMerging scheme we put forth. Compared to the current state-of-the-art task arithmetic merging scheme, AdaMerging showcases a remarkable 11\% improvement in performance. Notably, AdaMerging also exhibits superior generalization capabilities when applied to unseen downstream tasks. Furthermore, it displays a significantly enhanced robustness to data distribution shifts that may occur during the testing phase.

  • 7 authors
·
Oct 4, 2023

When is Realizability Sufficient for Off-Policy Reinforcement Learning?

Model-free algorithms for reinforcement learning typically require a condition called Bellman completeness in order to successfully operate off-policy with function approximation, unless additional conditions are met. However, Bellman completeness is a requirement that is much stronger than realizability and that is deemed to be too strong to hold in practice. In this work, we relax this structural assumption and analyze the statistical complexity of off-policy reinforcement learning when only realizability holds for the prescribed function class. We establish finite-sample guarantees for off-policy reinforcement learning that are free of the approximation error term known as inherent Bellman error, and that depend on the interplay of three factors. The first two are well known: they are the metric entropy of the function class and the concentrability coefficient that represents the cost of learning off-policy. The third factor is new, and it measures the violation of Bellman completeness, namely the mis-alignment between the chosen function class and its image through the Bellman operator. In essence, these error bounds establish that off-policy reinforcement learning remains statistically viable even in absence of Bellman completeness, and characterize the intermediate situation between the favorable Bellman complete setting and the worst-case scenario where exponential lower bounds are in force. Our analysis directly applies to the solution found by temporal difference algorithms when they converge.

  • 1 authors
·
Nov 9, 2022

Robust Adversarial Reinforcement Learning via Bounded Rationality Curricula

Robustness against adversarial attacks and distribution shifts is a long-standing goal of Reinforcement Learning (RL). To this end, Robust Adversarial Reinforcement Learning (RARL) trains a protagonist against destabilizing forces exercised by an adversary in a competitive zero-sum Markov game, whose optimal solution, i.e., rational strategy, corresponds to a Nash equilibrium. However, finding Nash equilibria requires facing complex saddle point optimization problems, which can be prohibitive to solve, especially for high-dimensional control. In this paper, we propose a novel approach for adversarial RL based on entropy regularization to ease the complexity of the saddle point optimization problem. We show that the solution of this entropy-regularized problem corresponds to a Quantal Response Equilibrium (QRE), a generalization of Nash equilibria that accounts for bounded rationality, i.e., agents sometimes play random actions instead of optimal ones. Crucially, the connection between the entropy-regularized objective and QRE enables free modulation of the rationality of the agents by simply tuning the temperature coefficient. We leverage this insight to propose our novel algorithm, Quantal Adversarial RL (QARL), which gradually increases the rationality of the adversary in a curriculum fashion until it is fully rational, easing the complexity of the optimization problem while retaining robustness. We provide extensive evidence of QARL outperforming RARL and recent baselines across several MuJoCo locomotion and navigation problems in overall performance and robustness.

  • 5 authors
·
Nov 2, 2023

Reinforcement Learning for Reasoning in Large Language Models with One Training Example

We show that reinforcement learning with verifiable reward using one training example (1-shot RLVR) is effective in incentivizing the math reasoning capabilities of large language models (LLMs). Applying RLVR to the base model Qwen2.5-Math-1.5B, we identify a single example that elevates model performance on MATH500 from 36.0% to 73.6%, and improves the average performance across six common mathematical reasoning benchmarks from 17.6% to 35.7%. This result matches the performance obtained using the 1.2k DeepScaleR subset (MATH500: 73.6%, average: 35.9%), which includes the aforementioned example. Similar substantial improvements are observed across various models (Qwen2.5-Math-7B, Llama3.2-3B-Instruct, DeepSeek-R1-Distill-Qwen-1.5B), RL algorithms (GRPO and PPO), and different math examples (many of which yield approximately 30% or greater improvement on MATH500 when employed as a single training example). In addition, we identify some interesting phenomena during 1-shot RLVR, including cross-domain generalization, increased frequency of self-reflection, and sustained test performance improvement even after the training accuracy has saturated, a phenomenon we term post-saturation generalization. Moreover, we verify that the effectiveness of 1-shot RLVR primarily arises from the policy gradient loss, distinguishing it from the "grokking" phenomenon. We also show the critical role of promoting exploration (e.g., by adding entropy loss with an appropriate coefficient) in 1-shot RLVR training. As a bonus, we observe that applying entropy loss alone, without any outcome reward, significantly enhances Qwen2.5-Math-1.5B's performance on MATH500 by 27.4%. These findings can inspire future work on RLVR data efficiency and encourage a re-examination of both recent progress and the underlying mechanisms in RLVR. Our code, model, and data are open source at https://github.com/ypwang61/One-Shot-RLVR

  • 14 authors
·
Apr 29 15

Deep learning probability flows and entropy production rates in active matter

Active matter systems, from self-propelled colloids to motile bacteria, are characterized by the conversion of free energy into useful work at the microscopic scale. These systems generically involve physics beyond the reach of equilibrium statistical mechanics, and a persistent challenge has been to understand the nature of their nonequilibrium states. The entropy production rate and the magnitude of the steady-state probability current provide quantitative ways to do so by measuring the breakdown of time-reversal symmetry and the strength of nonequilibrium transport of measure. Yet, their efficient computation has remained elusive, as they depend on the system's unknown and high-dimensional probability density. Here, building upon recent advances in generative modeling, we develop a deep learning framework that estimates the score of this density. We show that the score, together with the microscopic equations of motion, gives direct access to the entropy production rate, the probability current, and their decomposition into local contributions from individual particles, spatial regions, and degrees of freedom. To represent the score, we introduce a novel, spatially-local transformer-based network architecture that learns high-order interactions between particles while respecting their underlying permutation symmetry. We demonstrate the broad utility and scalability of the method by applying it to several high-dimensional systems of interacting active particles undergoing motility-induced phase separation (MIPS). We show that a single instance of our network trained on a system of 4096 particles at one packing fraction can generalize to other regions of the phase diagram, including systems with as many as 32768 particles. We use this observation to quantify the spatial structure of the departure from equilibrium in MIPS as a function of the number of particles and the packing fraction.

  • 2 authors
·
Sep 22, 2023

Information Theory and Statistical Mechanics Revisited

The statistical mechanics of Gibbs is a juxtaposition of subjective, probabilistic ideas on the one hand and objective, mechanical ideas on the other. In this paper, we follow the path set out by Jaynes, including elements added subsequently to that original work, to explore the consequences of the purely statistical point of view. We show how standard methods in the equilibrium theory could have been derived simply from a description of the available problem information. In addition, our presentation leads to novel insights into questions associated with symmetry and non-equilibrium statistical mechanics. Two surprising consequences to be explored in further work are that (in)distinguishability factors are automatically predicted from the problem formulation and that a quantity related to the thermodynamic entropy production is found by considering information loss in non-equilibrium processes. Using the problem of ion channel thermodynamics as an example, we illustrate the idea of building up complexity by successively adding information to create progressively more complex descriptions of a physical system. Our result is that such statistical mechanical descriptions can be used to create transparent, computable, experimentally-relevant models that may be informed by more detailed atomistic simulations. We also derive a theory for the kinetic behavior of this system, identifying the nonequilibrium `process' free energy functional. The Gibbs relation for this functional is a fluctuation-dissipation theorem applicable arbitrarily far from equilibrium, that captures the effect of non-local and time-dependent behavior from transient driving forces. Based on this work, it is clear that statistical mechanics is a general tool for constructing the relationships between constraints on system information.

  • 3 authors
·
May 27, 2011

Assessing Neural Network Representations During Training Using Noise-Resilient Diffusion Spectral Entropy

Entropy and mutual information in neural networks provide rich information on the learning process, but they have proven difficult to compute reliably in high dimensions. Indeed, in noisy and high-dimensional data, traditional estimates in ambient dimensions approach a fixed entropy and are prohibitively hard to compute. To address these issues, we leverage data geometry to access the underlying manifold and reliably compute these information-theoretic measures. Specifically, we define diffusion spectral entropy (DSE) in neural representations of a dataset as well as diffusion spectral mutual information (DSMI) between different variables representing data. First, we show that they form noise-resistant measures of intrinsic dimensionality and relationship strength in high-dimensional simulated data that outperform classic Shannon entropy, nonparametric estimation, and mutual information neural estimation (MINE). We then study the evolution of representations in classification networks with supervised learning, self-supervision, or overfitting. We observe that (1) DSE of neural representations increases during training; (2) DSMI with the class label increases during generalizable learning but stays stagnant during overfitting; (3) DSMI with the input signal shows differing trends: on MNIST it increases, while on CIFAR-10 and STL-10 it decreases. Finally, we show that DSE can be used to guide better network initialization and that DSMI can be used to predict downstream classification accuracy across 962 models on ImageNet. The official implementation is available at https://github.com/ChenLiu-1996/DiffusionSpectralEntropy.

  • 9 authors
·
Dec 3, 2023

An information theoretic necessary condition for perfect reconstruction

A new information theoretic condition is presented for reconstructing a discrete random variable X based on the knowledge of a set of discrete functions of X. The reconstruction condition is derived from Shannon's 1953 lattice theory with two entropic metrics of Shannon and Rajski. Because such a theoretical material is relatively unknown and appears quite dispersed in different references, we first provide a synthetic description (with complete proofs) of its concepts, such as total, common and complementary informations. Definitions and properties of the two entropic metrics are also fully detailed and shown compatible with the lattice structure. A new geometric interpretation of such a lattice structure is then investigated that leads to a necessary (and sometimes sufficient) condition for reconstructing the discrete random variable X given a set { X_1,ldots,X_{n} } of elements in the lattice generated by X. Finally, this condition is illustrated in five specific examples of perfect reconstruction problems: reconstruction of a symmetric random variable from the knowledge of its sign and absolute value, reconstruction of a word from a set of linear combinations, reconstruction of an integer from its prime signature (fundamental theorem of arithmetic) and from its remainders modulo a set of coprime integers (Chinese remainder theorem), and reconstruction of the sorting permutation of a list from a minimal set of pairwise comparisons.

  • 5 authors
·
Jun 27, 2023

Rethinking Entropy Interventions in RLVR: An Entropy Change Perspective

While Reinforcement Learning with Verifiable Rewards (RLVR) can enhance LLM reasoning, its training process poses a critical risk: entropy collapse. This phenomenon is a rapid loss of policy diversity, stemming from the exploration-exploitation imbalance and leading to a lack of generalization. Recent entropy-intervention methods aim to prevent entropy collapse, yet their underlying mechanisms remain unclear. In this paper, we conduct a quantitative analysis to reveal token-level entropy changes and how existing entropy intervention methods help avoid entropy collapse. Our findings point out a fundamental limitation of existing methods: they attempt to control entropy dynamics indirectly. By only affecting related factors, such as the advantage signal and generation probability, their effectiveness is inherently limited and could potentially fail. To address this limitation, we introduce an entropy-change-aware reweighting scheme, namely Stabilizing Token-level Entropy-changE via Reweighting (STEER), that adaptively stabilizes entropy dynamics through fine-grained token-level adjustments. Our approach mitigates over-exploitation while fostering robust exploration. Extensive experiments demonstrate that STEER significantly mitigates entropy collapse, stabilizes entropy dynamics, and achieves stronger downstream performance across various mathematical reasoning benchmarks \footnote{Our code is available at https://github.com/zz-haooo/STEER.

  • 9 authors
·
Oct 11

PECCARY: A novel approach for characterizing orbital complexity, stochasticity, and regularity

Permutation Entropy and statistiCal Complexity Analysis for astRophYsics (PECCARY) is a computationally inexpensive, statistical method by which any time-series can be characterized as predominantly regular, complex, or stochastic. Elements of the PECCARY method have been used in a variety of physical, biological, economic, and mathematical scenarios, but have not yet gained traction in the astrophysical community. This study introduces the PECCARY technique with the specific aims to motivate its use in and optimize it for the analysis of astrophysical orbital systems. PECCARY works by decomposing a time-dependent measure, such as the x-coordinate or orbital angular momentum time-series, into ordinal patterns. Due to its unique approach and statistical nature, PECCARY is well-suited for detecting preferred and forbidden patterns (a signature of chaos), even when the chaotic behavior is short-lived or when working with a relatively short duration time-series or small sets of time-series data. A variety of examples are used to demonstrate the capabilities of PECCARY. These include mathematical examples (sine waves, varieties of noise, sums of sine waves, well-known chaotic functions), a double pendulum system, and astrophysical tracer particle simulations with potentials of varying intricacies. Since the adopted timescale used to diagnose a given time-series can affect the outcome, a method is presented to identify an ideal sampling scheme, constrained by the overall duration and the natural timescale of the system. The accompanying PECCARY Python package and its usage are discussed.

  • 3 authors
·
Jul 16, 2024

Development of different methods and their efficiencies for the estimation of diffusion coefficients following the diffusion couple technique

The interdiffusion coefficients are estimated either following the Wagner's method expressed with respect to the composition (mol or atomic fraction) normalized variable after considering the molar volume variation or the den Broeder's method expressed with respect to the concentration (composition divided by the molar volume) normalized variable. On the other hand, the relations for estimation of the intrinsic diffusion coefficients of components as established by van Loo and integrated diffusion coefficients in a phase with narrow homogeneity range as established by Wagner are currently available with respect to the composition normalized variable only. In this study, we have first derived the relation proposed by den Broeder following the line of treatment proposed by Wagner. Further, the relations for estimation of the intrinsic diffusion coefficients of the components and integrated interdiffusion coefficient are established with respect to the concentration normalized variable, which were not available earlier. The veracity of these methods is examined based on the estimation of data in Ni-Pd, Ni-Al and Cu-Sn systems. Our analysis indicates that both the approaches are logically correct and there is small difference in the estimated data in these systems although a higher difference could be found in other systems. The integrated interdiffusion coefficients with respect to the concentration (or concentration normalized variable) can only be estimated considering the ideal molar volume variation. This might be drawback in certain practical systems.

  • 2 authors
·
Jul 23, 2018

A Method on Searching Better Activation Functions

The success of artificial neural networks (ANNs) hinges greatly on the judicious selection of an activation function, introducing non-linearity into network and enabling them to model sophisticated relationships in data. However, the search of activation functions has largely relied on empirical knowledge in the past, lacking theoretical guidance, which has hindered the identification of more effective activation functions. In this work, we offer a proper solution to such issue. Firstly, we theoretically demonstrate the existence of the worst activation function with boundary conditions (WAFBC) from the perspective of information entropy. Furthermore, inspired by the Taylor expansion form of information entropy functional, we propose the Entropy-based Activation Function Optimization (EAFO) methodology. EAFO methodology presents a novel perspective for designing static activation functions in deep neural networks and the potential of dynamically optimizing activation during iterative training. Utilizing EAFO methodology, we derive a novel activation function from ReLU, known as Correction Regularized ReLU (CRReLU). Experiments conducted with vision transformer and its variants on CIFAR-10, CIFAR-100 and ImageNet-1K datasets demonstrate the superiority of CRReLU over existing corrections of ReLU. Extensive empirical studies on task of large language model (LLM) fine-tuning, CRReLU exhibits superior performance compared to GELU, suggesting its broader potential for practical applications.

  • 8 authors
·
May 18, 2024

Swing Distillation: A Privacy-Preserving Knowledge Distillation Framework

Knowledge distillation (KD) has been widely used for model compression and knowledge transfer. Typically, a big teacher model trained on sufficient data transfers knowledge to a small student model. However, despite the success of KD, little effort has been made to study whether KD leaks the training data of the teacher model. In this paper, we experimentally reveal that KD suffers from the risk of privacy leakage. To alleviate this issue, we propose a novel knowledge distillation method, swing distillation, which can effectively protect the private information of the teacher model from flowing to the student model. In our framework, the temperature coefficient is dynamically and adaptively adjusted according to the degree of private information contained in the data, rather than a predefined constant hyperparameter. It assigns different temperatures to tokens according to the likelihood that a token in a position contains private information. In addition, we inject noise into soft targets provided to the student model, in order to avoid unshielded knowledge transfer. Experiments on multiple datasets and tasks demonstrate that the proposed swing distillation can significantly reduce (by over 80% in terms of canary exposure) the risk of privacy leakage in comparison to KD with competitive or better performance. Furthermore, swing distillation is robust against the increasing privacy budget.

  • 6 authors
·
Dec 16, 2022

The Vendi Score: A Diversity Evaluation Metric for Machine Learning

Diversity is an important criterion for many areas of machine learning (ML), including generative modeling and dataset curation. Yet little work has gone into understanding, formalizing, and measuring diversity in ML. In this paper, we address the diversity evaluation problem by proposing the Vendi Score, which connects and extends ideas from ecology and quantum statistical mechanics to ML. The Vendi Score is defined as the exponential of the Shannon entropy of the eigenvalues of a similarity matrix. This matrix is induced by a user-defined similarity function applied to the sample to be evaluated for diversity. In taking a similarity function as input, the Vendi Score enables its user to specify any desired form of diversity. Importantly, unlike many existing metrics in ML, the Vendi Score doesn't require a reference dataset or distribution over samples or labels, it is therefore general and applicable to any generative model, decoding algorithm, and dataset from any domain where similarity can be defined. We showcased the Vendi Score on molecular generative modeling, a domain where diversity plays an important role in enabling the discovery of novel molecules. We found that the Vendi Score addresses shortcomings of the current diversity metric of choice in that domain. We also applied the Vendi Score to generative models of images and decoding algorithms of text and found it confirms known results about diversity in those domains. Furthermore, we used the Vendi Score to measure mode collapse, a known limitation of generative adversarial networks (GANs). In particular, the Vendi Score revealed that even GANs that capture all the modes of a labeled dataset can be less diverse than the original dataset. Finally, the interpretability of the Vendi Score allowed us to diagnose several benchmark ML datasets for diversity, opening the door for diversity-informed data augmentation.

  • 2 authors
·
Oct 5, 2022

A Semantic Generalization of Shannon's Information Theory and Applications

Does semantic communication require a semantic information theory parallel to Shannon's information theory, or can Shannon's work be generalized for semantic communication? This paper advocates for the latter and introduces a semantic generalization of Shannon's information theory (G theory for short). The core idea is to replace the distortion constraint with the semantic constraint, achieved by utilizing a set of truth functions as a semantic channel. These truth functions enable the expressions of semantic distortion, semantic information measures, and semantic information loss. Notably, the maximum semantic information criterion is equivalent to the maximum likelihood criterion and similar to the Regularized Least Squares criterion. This paper shows G theory's applications to daily and electronic semantic communication, machine learning, constraint control, Bayesian confirmation, portfolio theory, and information value. The improvements in machine learning methods involve multilabel learning and classification, maximum mutual information classification, mixture models, and solving latent variables. Furthermore, insights from statistical physics are discussed: Shannon information is similar to free energy; semantic information to free energy in local equilibrium systems; and information efficiency to the efficiency of free energy in performing work. The paper also proposes refining Friston's minimum free energy principle into the maximum information efficiency principle. Lastly, it compares G theory with other semantic information theories and discusses its limitation in representing the semantics of complex data.

  • 1 authors
·
May 6

Conditional Advantage Estimation for Reinforcement Learning in Large Reasoning Models

Reinforcement Learning with Verifiable Rewards (RLVR) for large language models (LLMs) has achieved remarkable progress in enhancing LLMs' reasoning capabilities on tasks with clear correctness criteria, such as mathematical reasoning tasks. Several training metrics, such as entropy or response length, have been observed to correlate with different reasoning behaviors in reinforcement learning. Prior approaches incorporate such priors through reward or advantage shaping, which often relies on hand-crafted penalties and preferences (e.g., higher-is-better or lower-is-better). However, without careful hyperparameter tuning, these directional priors can be overly biased and may lead to failure. To this end, we introduce Conditional advANtage estimatiON (CANON), amplifying the impact of the target metric without presuming its direction. Specifically, CANON regroups the sampled responses into two groups based on the higher or lower value of a target metric, measures which metric trend contributes to better performance through inter-group comparison, and identifies the better response within the same group. In summary, CANON based on entropy consistently outperforms prior methods across three LLMs on both math reasoning and high-complexity logic tasks. When applied to response length, CANON further improves token efficiency, yielding a more favorable Pareto frontier in the performance-cost trade-off.

  • 9 authors
·
Sep 28 2

PEAR: Phase Entropy Aware Reward for Efficient Reasoning

Large Reasoning Models (LRMs) have achieved impressive performance on complex reasoning tasks by generating detailed chain-of-thought (CoT) explanations. However, these responses are often excessively long, containing redundant reasoning steps that inflate inference cost and reduce usability. Controlling the length of generated reasoning without sacrificing accuracy remains an open challenge. Through a systematic empirical analysis, we reveal a consistent positive correlation between model entropy and response length at different reasoning stages across diverse LRMs: the thinking phase exhibits higher entropy, reflecting exploratory behavior of longer responses, while the final answer phase shows lower entropy, indicating a more deterministic solution. This observation suggests that entropy at different reasoning stages can serve as a control knob for balancing conciseness and performance. Based on this insight, this paper introduces Phase Entropy Aware Reward (PEAR), a reward mechanism that incorporating phase-dependent entropy into the reward design. Instead of treating all tokens uniformly, PEAR penalize excessive entropy during the thinking phase and allowing moderate exploration at the final answer phase, which encourages models to generate concise reasoning traces that retain sufficient flexibility to solve the task correctly. This enables adaptive control of response length without relying on explicit length targets or rigid truncation rules. Extensive experiments across four benchmarks demonstrate that PEAR consistently reduces response length while sustaining competitive accuracy across model scales. In addition, PEAR demonstrates strong out-of-distribution (OOD) robustness beyond the training distribution. Our code is available at: https://github.com/iNLP-Lab/PEAR.