GenAI4ELab/papercli-papers huggingface dataset:
Iterated Denoising Energy Matching for Sampling from Boltzmann Densities
Authors: Tara Akhound-Sadegh; Jarrid Rector-Brooks; Joey Bose; Sarthak Mittal; Pablo Lemos; Cheng-Hao Liu; Marcin Sendera; Siamak Ravanbakhsh; Gauthier Gidel; Yoshua Bengio; Nikolay Malkin; Alexander Tong
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Efficiently generating statistically independent samples from an unnormalized probability distribution, such as equilibrium samples of many-body systems, is a foundational problem in science. In this paper, we propose Iterated Denoising Energy Matching (iDEM), an iterative algorithm that uses a novel stochastic score matching objective leveraging solely the energy function and its gradient---and no data samples---to train a diffusion-based sampler. Specifically, iDEM alternates between (I) sampling regions of high model density from a diffusion-based sampler and (II) using these samples in our stochastic matching objective to further improve the sampler. iDEM is scalable to high dimensions as the inner matching objective, is *simulation-free*, and requires no MCMC samples. Moreover, by leveraging the fast mode mixing behavior of diffusion, iDEM smooths out the energy landscape enabling efficient exploration and learning of an amortized sampler. We evaluate iDEM on a suite of tasks ranging from standard synthetic energy functions to invariant $n$-body particle systems. We show that the proposed approach achieves state-of-the-art performance on all metrics and trains $2-5\times$ faster, which allows it to be the first method to train using energy on the challenging $55$-particle Lennard-Jones system.
Decoupling Feature Extraction and Classification Layers for Calibrated Neural Networks
Authors: Mikkel Jordahn; Pablo M. Olmos
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Deep Neural Networks (DNN) have shown great promise in many classification applications, yet are widely known to have poorly calibrated predictions when they are over-parametrized. Improving DNN calibration without comprising on model accuracy is of extreme importance and interest in safety critical applications such as in the health-care sector. In this work, we show that decoupling the training of feature extraction layers and classification layers in over-parametrized DNN architectures such as Wide Residual Networks (WRN) and Vision Transformers (ViT) significantly improves model calibration whilst retaining accuracy, and at a low training cost. In addition, we show that placing a Gaussian prior on the last hidden layer outputs of a DNN, and training the model variationally in the classification training stage, even further improves calibration. We illustrate these methods improve calibration across ViT and WRN architectures for several image classification benchmark datasets.
Differentiable Weightless Neural Networks
Authors: Alan Tendler Leibel Bacellar; Zachary Susskind; Mauricio Breternitz Jr; Eugene John; Lizy Kurian John; Priscila Machado Vieira Lima; Felipe M.G. França
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: We introduce the Differentiable Weightless Neural Network (DWN), a model based on interconnected lookup tables. Training of DWNs is enabled by a novel Extended Finite Difference technique for approximate differentiation of binary values. We propose Learnable Mapping, Learnable Reduction, and Spectral Regularization to further improve the accuracy and efficiency of these models. We evaluate DWNs in three edge computing contexts: (1) an FPGA-based hardware accelerator, where they demonstrate superior latency, throughput, energy efficiency, and model area compared to state-of-the-art solutions, (2) a low-power microcontroller, where they achieve preferable accuracy to XGBoost while subject to stringent memory constraints, and (3) ultra-low-cost chips, where they consistently outperform small models in both accuracy and projected hardware area. DWNs also compare favorably against leading approaches for tabular datasets, with higher average rank. Overall, our work positions DWNs as a pioneering solution for edge-compatible high-throughput neural networks.
Differentiable Mapper for Topological Optimization of Data Representation
Authors: Ziyad Oulhaj; Mathieu Carrière; Bertrand Michel
Venue: ICML 2024 (ICML 2024 Oral)

Abstract: Unsupervised data representation and visualization using tools from topology is an active and growing field of Topological Data Analysis (TDA) and data science. Its most prominent line of work is based on the so-called Mapper graph, which is a combinatorial graph whose topological structures (connected components, branches, loops) are in correspondence with those of the data itself. While highly generic and applicable, its use has been hampered so far by the manual tuning of its many parameters—among these, a crucial one is the so-called filter: it is a continuous function whose variations on the data set are the main ingredient for both building the Mapper representation and assessing the presence and sizes of its topological structures. However, while a few parameter tuning methods have already been investigated for the other Mapper parameters (i.e., resolution, gain, clustering), there is currently no method for tuning the filter itself. In this work, we build on a recently proposed optimization framework incorporating topology to provide the first filter optimization scheme for Mapper graphs. In order to achieve this, we propose a relaxed and more general version of the Mapper graph, whose convergence properties are investigated. Finally, we demonstrate the usefulness of our approach by optimizing Mapper graph representations on several datasets, and showcasing the superiority of the optimized representation over arbitrary ones.
A New Computationally Efficient Algorithm to solve Feature Selection for Functional Data Classification in High-dimensional Spaces
Authors: Tobia Boschi; Francesca Bonin; Rodrigo Ordonez-Hurtado; Alessandra Pascale; Jonathan P Epperlein
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: This paper introduces a novel methodology for Feature Selection for Functional Classification, FSFC, that addresses the challenge of jointly performing feature selection and classification of functional data in scenarios with categorical responses and multivariate longitudinal features. FSFC tackles a newly defined optimization problem that integrates logistic loss and functional features to identify the most crucial variables for classification. To address the minimization procedure, we employ functional principal components and develop a new adaptive version of the Dual Augmented Lagrangian algorithm. The computational efficiency of FSFC enables handling high-dimensional scenarios where the number of features may considerably exceed the number of statistical units. Simulation experiments demonstrate that FSFC outperforms other machine learning and deep learning methods in computational time and classification accuracy. Furthermore, the FSFC feature selection capability can be leveraged to significantly reduce the problem's dimensionality and enhance the performances of other classification algorithms. The efficacy of FSFC is also demonstrated through a real data application, analyzing relationships between four chronic diseases and other health and demographic factors. FSFC source code is publicly available at https://github.com/IBM/funGCN.
Online Variational Sequential Monte Carlo
Authors: Alessandro Mastrototaro; Jimmy Olsson
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Being the most classical generative model for serial data, state-space models (SSM) are fundamental in AI and statistical machine learning. In SSM, any form of parameter learning or latent state inference typically involves the computation of complex latent-state posteriors. In this work, we build upon the variational sequential Monte Carlo (VSMC) method, which provides computationally efficient and accurate model parameter estimation and Bayesian latent-state inference by combining particle methods and variational inference. While standard VSMC operates in the offline mode, by re-processing repeatedly a given batch of data, we distribute the approximation of the gradient of the VSMC surrogate ELBO in time using stochastic approximation, allowing for online learning in the presence of streams of data. This results in an algorithm, online VSMC, that is capable of performing efficiently, entirely on-the-fly, both parameter estimation and particle proposal adaptation. In addition, we provide rigorous theoretical results describing the algorithm's convergence properties as the number of data tends to infinity as well as numerical illustrations of its excellent convergence properties and usefulness also in batch-processing settings.
Mean-field Underdamped Langevin Dynamics and its Spacetime Discretization
Authors: Qiang Fu; Ashia Camage Wilson
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: We propose a new method called the N-particle underdamped Langevin algorithm for optimizing a special class of non-linear functionals defined over the space of probability measures. Examples of problems with this formulation include training mean-field neural networks, maximum mean discrepancy minimization and kernel Stein discrepancy minimization. Our algorithm is based on a novel spacetime discretization of the mean-field underdamped Langevin dynamics, for which we provide a new, fast mixing guarantee. In addition, we demonstrate that our algorithm converges globally in total variation distance, bridging the theoretical gap between the dynamics and its practical implementation.
Standardized Interpretable Fairness Measures for Continuous Risk Scores
Authors: Ann-Kristin Becker; Oana Dumitrasc; Klaus Broelemann
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: We propose a standardized version of fairness measures for continuous scores with a reasonable interpretation based on the Wasserstein distance. Our measures are easily computable and well suited for quantifying and interpreting the strength of group disparities as well as for comparing biases across different models, datasets, or time points. We derive a link between the different families of existing fairness measures for scores and show that the proposed standardized fairness measures outperform ROC-based fairness measures because they are more explicit and can quantify significant biases that ROC-based fairness measures miss.
Sharp Rates in Dependent Learning Theory: Avoiding Sample Size Deflation for the Square Loss
Authors: Ingvar Ziemann; Stephen Tu; George J. Pappas; Nikolai Matni
Venue: ICML 2024 (ICML 2024 Spotlight)

Abstract: In this work, we study statistical learning with dependent data and square loss in a hypothesis class with tail decay in Orlicz space: $\mathscr{F}\subset L_{\Psi_p}$. Our inquiry is motivated by the search for a sharp noise interaction term, or variance proxy, in learning with dependent (e.g. $\beta$-mixing) data. Typical non-asymptotic results exhibit variance proxies that are deflated *multiplicatively* in the mixing time of the underlying covariates process. We show that whenever the topologies of $L^2$ and $\Psi_p$ are comparable on our hypothesis class $\mathscr{F}$, the empirical risk minimizer achieves a rate that only depends on the complexity of the class and second order statistics in its leading term. We refer to this as a *near mixing-free rate*, since direct dependence on mixing is relegated to an additive higher order term. Our approach, reliant on mixed tail generic chaining, allows us to obtain sharp, instance-optimal rates. Examples that satisfy our framework include for instance sub-Gaussian linear regression and bounded smoothness classes.
A Fixed-Point Approach for Causal Generative Modeling
Authors: Meyer Scetbon; Joel Jennings; Agrin Hilmkil; Cheng Zhang; Chao Ma
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: We propose a novel formalism for describing Structural Causal Models (SCMs) as fixed-point problems on causally ordered variables, eliminating the need for Directed Acyclic Graphs (DAGs), and establish the weakest known conditions for their unique recovery given the topological ordering (TO). Based on this, we design a two-stage causal generative model that first infers in a zero-shot manner a valid TO from observations, and then learns the generative SCM on the ordered variables. To infer TOs, we propose to amortize the learning of TOs on synthetically generated datasets by sequentially predicting the leaves of graphs seen during training. To learn SCMs, we design a transformer-based architecture that exploits a new attention mechanism enabling the modeling of causal structures, and show that this parameterization is consistent with our formalism. Finally, we conduct an extensive evaluation of each method individually, and show that when combined, our model outperforms various baselines on generated out-of-distribution problems.
Near-Linear Time Approximation Algorithms for k-means with Outliers
Authors: Junyu Huang; Qilong Feng; Ziyun Huang; Jinhui Xu; Jianxin Wang
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: The k-means with outliers problem is one of the most extensively studied clustering problems in the field of machine learning, where the goal is to discard up to z outliers and identify a minimum k-means clustering on the remaining data points. Most previous results for this problem have running time dependent on the aspect ratio Δ (the ratio between the maximum and the minimum pairwise distances) to achieve fast approximations. To address the issue of aspect ratio dependency on the running time, we propose sampling-based algorithms with almost linear running time in the data size, where a crucial component of our approach is an algorithm called Fast-Sampling. Fast-Sampling algorithm can find inliers that well approximate the optimal clustering centers without relying on a guess for the optimal clustering costs, where a 4-approximate solution can be obtained in time $O(\frac{ndk\log\log n}{\epsilon^2})$ with O(k/ϵ) centers opened and (1+ϵ)z outliers discarded. To reduce the number of centers opened, we propose a center reduction algorithm, where an O(1/ϵ)-approximate solution can be obtained in time $O(\frac{ndk\log \log n}{\epsilon^2} + dpoly(k, \frac{1}{\epsilon})\log(n\Delta))$ with (1+ϵ)z outliers discarded and exactly k centers opened. Empirical experiments suggest that our proposed sampling-based algorithms outperform state-of-the-art algorithms for the k-means with outliers problem.
Incorporating probabilistic domain knowledge into deep multiple instance learning
Authors: Ghadi S. Al Hajj; Aliaksandr Hubin; Chakravarthi Kanduri; Milena Pavlovic; Knut Dagestad Rand; Michael Widrich; Anne Schistad Solberg; Victor Greiff; Johan Pensar; Günter Klambauer; Geir Kjetil Sandve
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Deep learning methods, including deep multiple instance learning methods, have been criticized for their limited ability to incorporate domain knowledge. A reason that knowledge incorporation is challenging in deep learning is that the models usually lack a mapping between their model components and the entities of the domain, making it a non-trivial task to incorporate probabilistic prior information. In this work, we show that such a mapping between domain entities and model components can be defined for a multiple instance learning setting and propose a framework DeeMILIP that encompasses multiple strategies to exploit this mapping for prior knowledge incorporation. We motivate and formalize these strategies from a probabilistic perspective. Experiments on an immune-based diagnostics case show that our proposed strategies allow to learn generalizable models even in settings with weak signals, limited dataset size, and limited compute.
A Minimaximalist Approach to Reinforcement Learning from Human Feedback
Authors: Gokul Swamy; Christoph Dann; Rahul Kidambi; Steven Wu; Alekh Agarwal
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: We present *Self-Play Preference Optimization* (SPO), an algorithm for reinforcement learning from human feedback. Our approach is *minimalist* in that it does not require training a reward model nor unstable adversarial training and is therefore rather simple to implement. Our approach is *maximalist* in that it provably handles non-Markovian, intransitive, and stochastic preferences while being robust to the compounding errors that plague offline approaches to sequential prediction. To achieve the preceding qualities, we build upon the concept of a *Minimax Winner* (MW), a notion of preference aggregation from the social choice theory literature that frames learning from preferences as a zero-sum game between two policies. By leveraging the symmetry of this game, we prove that rather than using the traditional technique of dueling two policies to compute the MW, we can simply have a *single* agent play against itself while maintaining strong convergence guarantees. Practically, this corresponds to sampling multiple trajectories from a policy, asking a *preference* or teacher model to compare them, and then using the proportion of wins as the reward for a particular trajectory. We demonstrate that on a suite of continuous control tasks, we are able to learn significantly more efficiently than reward-model based approaches while maintaining robustness to the intransitive and stochastic preferences that frequently occur in practice when aggregating human judgments.
Pre-Training Protein Bi-level Representation Through Span Mask Strategy On 3D Protein Chains
Authors: Zhao jiale; Wanru Zhuang; Jia Song; Yaqi Li; Shuqi Lu
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: In recent years, there has been a surge in the development of 3D structure-based pre-trained protein models, representing a significant advancement over pre-trained protein language models in various downstream tasks. However, most existing structure-based pre-trained models primarily focus on the residue level, i.e., alpha carbon atoms, while ignoring other atoms like side chain atoms. We argue that modeling proteins at both residue and atom levels is important since the side chain atoms can also be crucial for numerous downstream tasks, for example, molecular docking. Nevertheless, we find that naively combining residue and atom information during pre-training typically fails. We identify a key reason is the information leakage caused by the inclusion of atom structure in the input, which renders residue-level pre-training tasks trivial and results in insufficiently expressive residue representations. To address this issue, we introduce a span mask pre-training strategy on 3D protein chains to learn meaningful representations of both residues and atoms. This leads to a simple yet effective approach to learning protein representation suitable for diverse downstream tasks. Extensive experimental results on binding site prediction and function prediction tasks demonstrate our proposed pre-training approach significantly outperforms other methods. Our code will be made public.
ETHER: Efficient Finetuning of Large-Scale Models with Hyperplane Reflections
Authors: Massimo Bini; Karsten Roth; Zeynep Akata; Anna Khoreva
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Parameter-efficient finetuning (PEFT) has become ubiquitous to adapt foundation models to downstream task requirements while retaining their generalization ability. However, the amount of additionally introduced parameters and compute for successful adaptation and hyperparameter searches can explode quickly, especially when deployed at scale to serve numerous individual requests. To ensure effective, parameter-efficient, and hyperparameter-robust adaptation, we propose the *ETHER* transformation family, which performs Efficient fineTuning via HypErplane Reflections. By design, *ETHER* transformations require *a minimal number of parameters*, are *less likely to deteriorate model performance*, and exhibit *robustness to hyperparameter and learning rate choices*. In particular, we introduce *ETHER* and its relaxation *ETHER+*, which match or outperform existing PEFT methods with significantly fewer parameters ($\sim$$10$-$100$ times lower than LoRA or OFT) across multiple image synthesis and natural language tasks without *exhaustive hyperparameter tuning*. Finally, we investigate the recent emphasis on Hyperspherical Energy retention for adaptation and raise questions on its practical utility. The code is available at https://github.com/mwbini/ether.
EvoRainbow: Combining Improvements in Evolutionary Reinforcement Learning for Policy Search
Authors: Pengyi Li; YAN ZHENG; Hongyao Tang; Xian Fu; Jianye HAO
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Both Evolutionary Algorithms (EAs) and Reinforcement Learning (RL) have demonstrated powerful capabilities in policy search with different principles. A promising direction is to combine the respective strengths of both for efficient policy optimization. To this end, many works have proposed various mechanisms to integrate EAs and RL. However, it is still unclear which of these mechanisms are complementary and can be fully combined. In this paper, we revisit different mechanisms from five perspectives: 1) Interaction Mode, 2) Individual Architecture, 3) EAs and operators, 4) Impact of EA on RL, and 5) Fitness Surrogate and Usage. We evaluate the effectiveness of each mechanism and experimentally analyze the reasons for the more effective mechanisms. Using the most effective mechanisms, we develop EvoRainbow and EvoRainbow-Exp, which outperform strong baselines and provide state-of-the-art performance across various tasks with distinct characteristics. To promote community development, we release the code on https://github.com/yeshenpy/EvoRainbow.
One for All: A Universal Generator for Concept Unlearnability via Multi-Modal Alignment
Authors: Chaochao Chen; Jiaming Zhang; Yuyuan Li; Zhongxuan Han
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: The abundance of free internet data offers unprecedented opportunities for researchers and developers, but it also poses privacy risks. Utilizing data without explicit consent raises critical challenges in protecting personal information.Unlearnable examples have emerged as a feasible protection approach, which renders the data unlearnable, i.e., useless to third parties, by injecting imperceptible perturbations. However, these perturbations only exhibit unlearnable effects on either a particular dataset or label-consistent scenarios, thereby lacking broad applicability. To address both issues concurrently, we propose a universal perturbation generator that harnesses data with concept unlearnability, thereby broadening the scope of unlearnability beyond specific datasets or labels. Specifically, we leverage multi-modal pre-trained models to establish a connection between the data concepts in a shared embedding space. This connection enables the information transformation from image data to text concepts. Consequently, we can align the text embedding using concept-wise discriminant loss, and render the data unlearnable. Extensive experiments conducted on real-world datasets demonstrate the concept unlearnability, i.e., cross-dataset transferability and label-agnostic utility, of our proposed unlearnable examples, as well as their robustness against attacks.
Box Facets and Cut Facets of Lifted Multicut Polytopes
Authors: Lucas Fabian Naumann; Jannik Irmai; Shengxian Zhao; Bjoern Andres
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: The lifted multicut problem has diverse applications in the field of computer vision. Exact algorithms based on linear programming require an understanding of lifted multicut polytopes. Despite recent progress, two fundamental questions about these polytopes have remained open: Which lower box inequalities define facets, and which cut inequalities define facets? In this article, we answer the first question by establishing conditions that are necessary, sufficient and efficiently decidable. Toward the second question, we show that deciding facet-definingness of cut inequalities is NP-hard. This completes the analysis of canonical facets of lifted multicut polytopes.