GenAI4ELab/papercli-papers huggingface dataset:
Leveraging augmented-Lagrangian techniques for differentiating over infeasible quadratic programs in machine learning
Authors: Antoine Bambade; Fabian Schramm; Adrien Taylor; Justin Carpentier
Venue: ICLR 2024 (ICLR 2024 spotlight)

Abstract: Optimization layers within neural network architectures have become increasingly popular for their ability to solve a wide range of machine learning tasks and to model domain-specific knowledge. However, designing optimization layers requires careful consideration as the underlying optimization problems might be infeasible during training. 
Motivated by applications in learning, control and robotics, this work focuses on convex quadratic programming (QP) layers. The specific structure of this type of optimization layer can be efficiently exploited for faster computations while still allowing rich modeling capabilities. We leverage primal-dual augmented Lagrangian techniques for computing derivatives of both feasible and infeasible QP solutions. 
More precisely, we propose a unified approach which tackles the differentiability of the closest feasible QP solutions in a classical $\ell_2$ sense. We then harness this approach to enrich the expressive capabilities of existing QP layers. More precisely, we show how differentiating through infeasible QPs during training enables to drive towards feasibility at test time a new range of QP layers. These layers notably demonstrate superior predictive performance in some conventional learning tasks. Additionally, we present alternative formulations that enhance numerical robustness, speed, and accuracy for training such layers. 
Along with these contributions, we provide an open-source C++ software package called QPLayer for differentiating feasible and infeasible convex QPs and which can be interfaced with modern learning frameworks.
ODEFormer: Symbolic Regression of Dynamical Systems with Transformers
Authors: Stéphane d'Ascoli; Sören Becker; Philippe Schwaller; Alexander Mathis; Niki Kilbertus
Venue: ICLR 2024 (ICLR 2024 spotlight)

Abstract: We introduce ODEFormer, the first transformer able to infer multidimensional ordinary differential equation (ODE) systems in symbolic form from the observation of a single solution trajectory. We perform extensive evaluations on two datasets: (i) the existing ‘Strogatz’ dataset featuring two-dimensional systems; (ii) ODEBench, a collection of one- to four-dimensional systems that we carefully curated from the literature to provide a more holistic benchmark. ODEFormer consistently outperforms existing methods while displaying substantially improved robustness to noisy and irregularly sampled observations, as well as faster inference. We release our code, model and benchmark at https://github.com/sdascoli/odeformer.
Amortized Network Intervention to Steer the Excitatory Point Processes
Authors: Zitao Song; Wendi Ren; Shuang Li
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Excitatory point processes (i.e., event flows) occurring over dynamic graphs (i.e., evolving topologies) provide a fine-grained model to capture how discrete events may spread over time and space. How to effectively steer the event flows by modifying the dynamic graph structures presents an interesting problem, motivated by curbing the spread of infectious diseases through strategically locking down cities to mitigating traffic congestion via traffic light optimization. To address the intricacies of planning and overcome the high dimensionality inherent to such decision-making problems, we design an Amortized Network Interventions (ANI) framework, allowing for the pooling of optimal policies from history and other contexts while ensuring a permutation equivalent property. This property enables efficient knowledge transfer and sharing across diverse contexts. Each task is solved by an H-step lookahead model-based reinforcement learning, where neural ODEs are introduced to model the dynamics of the excitatory point processes. Instead of simulating rollouts from the dynamics model, we derive an analytical mean-field approximation for the event flows given the dynamics, making the online planning more efficiently solvable. We empirically illustrate that this ANI approach substantially enhances policy learning for unseen dynamics and exhibits promising outcomes in steering event flows through network intervention using synthetic and real COVID datasets.
Fast and unified path gradient estimators for normalizing flows
Authors: Lorenz Vaitl; Ludwig Winkler; Lorenz Richter; Pan Kessel
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Recent work shows that path gradient estimators for normalizing flows have lower variance compared to standard estimators, resulting in improved training. However, they are often prohibitively more expensive from a computational point of view and cannot be applied to maximum likelihood training in a scalable manner, which severely hinders their widespread adoption. In this work, we overcome these crucial limitations. Specifically, we propose a fast path gradient estimator which works for all normalizing flow architectures of practical relevance for sampling from an unnormalized target distribution. We then show that this estimator can also be applied to maximum likelihood training and empirically establish its superior performance for several natural sciences applications.
On the Humanity of Conversational AI: Evaluating the Psychological Portrayal of LLMs
Authors: Jen-tse Huang; Wenxuan Wang; Eric John Li; Man Ho LAM; Shujie Ren; Youliang Yuan; Wenxiang Jiao; Zhaopeng Tu; Michael Lyu
Venue: ICLR 2024 (ICLR 2024 oral)

Abstract: Large Language Models (LLMs) have recently showcased their remarkable capacities, not only in natural language processing tasks but also across diverse domains such as clinical medicine, legal consultation, and education. LLMs become more than mere applications, evolving into assistants capable of addressing diverse user requests. This narrows the distinction between human beings and artificial intelligence agents, raising intriguing questions regarding the potential manifestation of personalities, temperaments, and emotions within LLMs. In this paper, we propose a framework, PsychoBench, for evaluating diverse psychological aspects of LLMs. Comprising thirteen scales commonly used in clinical psychology, PsychoBench further classifies these scales into four distinct categories: personality traits, interpersonal relationships, motivational tests, and emotional abilities. Our study examines five popular models, namely text-davinci-003, ChatGPT, GPT-4, LLaMA-2-7b, and LLaMA-2-13b. Additionally, we employ a jailbreak approach to bypass the safety alignment protocols and test the intrinsic natures of LLMs. We have made PsychoBench openly accessible via https://github.com/CUHK-ARISE/PsychoBench.
BESA: Pruning Large Language Models with Blockwise Parameter-Efficient Sparsity Allocation
Authors: Peng Xu; Wenqi Shao; Mengzhao Chen; Shitao Tang; Kaipeng Zhang; Peng Gao; Fengwei An; Yu Qiao; Ping Luo
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Large language models (LLMs) have demonstrated outstanding performance in various tasks, such as text summarization, text question-answering, and etc. While their performance is impressive, the computational footprint due to their vast number of parameters can be prohibitive. Existing solutions such as SparseGPT and Wanda attempt to alleviate this issue through weight pruning. However, their layer-wise approach results in significant perturbation to the model's output and requires meticulous hyperparameter tuning, such as the pruning rate, which can adversely affect overall model performance. To address this, this paper introduces a novel LLM pruning technique dubbed blockwise parameter-efficient sparsity allocation (BESA) by applying a blockwise reconstruction loss. In contrast to the typical layer-wise pruning techniques, BESA is characterized by two distinctive attributes: i) it targets the overall pruning error with respect to individual transformer blocks, and ii) it allocates layer-specific sparsity in a differentiable manner, both of which ensure reduced performance degradation after pruning. Our experiments show that BESA achieves state-of-the-art performance, efficiently pruning LLMs like LLaMA1, and LLaMA2 with 7B to 70B parameters on a single A100 GPU in just five hours. Code is available at [here](https://github.com/LinkAnonymous/BESA).
Learning invariant representations of time-homogeneous stochastic dynamical systems
Authors: Vladimir R Kostic; Pietro Novelli; Riccardo Grazzi; Karim Lounici; Massimiliano Pontil
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: We consider the general class of time-homogeneous stochastic dynamical systems, both discrete and continuous, and study the problem of learning a representation of the state that faithfully captures its dynamics. This is instrumental to learning the transfer operator or the generator of the system, which in turn can be used for numerous tasks, such as forecasting and interpreting the system dynamics. We show that the search for a good representation can be cast as an optimization problem over neural networks. Our approach is supported by recent results in statistical learning theory, highlighting the role of approximation error and metric distortion in the learning problem. The objective function we propose is associated with projection operators from the representation space to the data space, overcomes metric distortion, and can be empirically estimated from data. In the discrete-time setting, we further derive a relaxed objective function that is differentiable and numerically well-conditioned. We compare our method against state-of-the-art approaches on different datasets, showing better performance across the board.
Learning Nash Equilibria in Rank-1 Games
Authors: Nikolas Patris; Ioannis Panageas
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Learning Nash equilibria (NE) in games has garnered significant attention, particularly in the context of training Generative Adversarial Networks (GANs) and multi-agent Reinforcement Learning. The current state-of-the-art in efficiently learning games focuses on landscapes that meet the (weak) Minty property or games characterized by a unique function, often referred to as potential games. A significant challenge in this domain is that computing Nash equilibria is a computationally intractable task [Daskalakis et al. 2009]. 

In this paper we focus on bimatrix games (A,B) called rank-1. These are games in which the sum of the payoff matrices A+B is a rank 1 matrix; note that standard zero-sum games are rank 0. We show that optimistic gradient descent/ascent converges to an \epsilon-approximate NE after 1/\epsilon^2 log(1/\epsilon) iterates in rank-1 games. We achieve this by leveraging structural results about the NE landscape of rank-1 games Adsul et al. 2021. Notably, our approach bypasses the fact that these games do not satisfy the MVI property.
EControl: Fast Distributed Optimization with Compression and Error Control
Authors: Yuan Gao; Rustem Islamov; Sebastian U Stich
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Modern distributed training relies heavily on communication compression to reduce the communication overhead. In this work, we study algorithms employing a popular class of contractive compressors in order to reduce communication overhead. However, the naive implementation often leads to unstable convergence or even exponential divergence due to the compression bias. Error Compensation (EC) is an extremely popular mechanism to mitigate the aforementioned issues during the training of models enhanced by contractive compression operators. Compared to the effectiveness of EC in the data homogeneous regime, the understanding of the practicality and theoretical foundations of EC in the data heterogeneous regime is limited. Existing convergence analyses typically rely on strong assumptions such as bounded gradients, bounded data heterogeneity, or large batch accesses, which are often infeasible in modern Machine Learning Applications. We resolve the majority of current issues by proposing EControl, a novel mechanism that can regulate error compensation by controlling the strength of the feedback signal. We prove fast convergence for EControl in standard strongly convex, general convex, and nonconvex settings without any additional assumptions on the problem or data heterogeneity. We conduct extensive numerical evaluations to illustrate the efficacy of our method and support our theoretical findings.
Convergence of Bayesian Bilevel Optimization
Authors: Shi Fu; Fengxiang He; Xinmei Tian; Dacheng Tao
Venue: ICLR 2024 (ICLR 2024 spotlight)

Abstract: This paper presents the first theoretical guarantee for Bayesian bilevel optimization (BBO) that we term for the prevalent bilevel framework combining Bayesian optimization at the outer level to tune hyperparameters, and the inner-level stochastic gradient descent (SGD) for training the model. We prove sublinear regret bounds suggesting simultaneous convergence of the inner-level model parameters and outer-level hyperparameters to optimal configurations for generalization capability. A pivotal, technical novelty in the proofs is modeling the excess risk of the SGD-trained parameters as evaluation noise during Bayesian optimization. Our theory implies the inner unit horizon, defined as the number of SGD iterations, shapes the convergence behavior of BBO. This suggests practical guidance on configuring the inner unit horizon to enhance training efficiency and model performance.
MovingParts: Motion-based 3D Part Discovery in Dynamic Radiance Field
Authors: Kaizhi Yang; Xiaoshuai Zhang; Zhiao Huang; Xuejin Chen; Zexiang Xu; Hao Su
Venue: ICLR 2024 (ICLR 2024 spotlight)

Abstract: We present MovingParts, a NeRF-based method for dynamic scene reconstruction and part discovery. We consider motion as an important cue for identifying parts, that all particles on the same part share the common motion pattern. From the perspective of fluid simulation, existing deformation-based methods for dynamic NeRF can be seen as parameterizing the scene motion under the Eulerian view, i.e., focusing on specific locations in space through which the fluid flows as time passes. However, it is intractable to extract the motion of constituting objects or parts using the Eulerian view representation. In this work, we introduce the dual Lagrangian view and enforce representations under the Eulerian/Lagrangian views to be cycle-consistent. Under the Lagrangian view, we parameterize the scene motion by tracking the trajectory of particles on objects. The Lagrangian view makes it convenient to discover parts by factorizing the scene motion as a composition of part-level rigid motions. Experimentally, our method can achieve fast and high-quality dynamic scene reconstruction from even a single moving camera, and the induced part-based representation allows direct applications of part tracking, animation, 3D scene editing, etc.
State Representation Learning Using an Unbalanced Atlas
Authors: Li Meng; Morten Goodwin; Anis Yazidi; Paal E. Engelstad
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: The manifold hypothesis posits that high-dimensional data often lies on a lower-dimensional manifold and that utilizing this manifold as the target space yields more efficient representations. While numerous traditional manifold-based techniques exist for dimensionality reduction, their application in self-supervised learning has witnessed slow progress. The recent MSimCLR method combines manifold encoding with SimCLR but requires extremely low target encoding dimensions to outperform SimCLR, limiting its applicability. This paper introduces a novel learning paradigm using an unbalanced atlas (UA), capable of surpassing state-of-the-art self-supervised learning approaches. We investigated and engineered the DeepInfomax with an unbalanced atlas (DIM-UA) method by adapting the Spatiotemporal DeepInfomax (ST-DIM) framework to align with our proposed UA paradigm. The efficacy of DIM-UA is demonstrated through training and evaluation on the Atari Annotated RAM Interface (AtariARI) benchmark, a modified version of the Atari 2600 framework that produces annotated image samples for representation learning. The UA paradigm improves existing algorithms significantly as the number of target encoding dimensions grows. For instance, the mean F1 score averaged over categories of DIM-UA is~75% compared to ~70% of ST-DIM when using 16384 hidden units.
Retro-fallback: retrosynthetic planning in an uncertain world
Authors: Austin Tripp; Krzysztof Maziarz; Sarah Lewis; Marwin Segler; José Miguel Hernández-Lobato
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Retrosynthesis is the task of planning a series of chemical reactions to create a desired molecule from simpler, buyable molecules. While previous works have proposed algorithms to find optimal solutions for a range of metrics (e.g. shortest, lowest-cost), these works generally overlook the fact that we have imperfect knowledge of the space of possible reactions, meaning plans created by algorithms may not work in a laboratory. In this paper we propose a novel formulation of retrosynthesis in terms of stochastic processes to account for this uncertainty. We then propose a novel greedy algorithm called retro-fallback which maximizes the probability that at least one synthesis plan can be executed in the lab. Using in-silico benchmarks we demonstrate that retro-fallback generally produces better sets of synthesis plans than the popular MCTS and retro* algorithms.
ACRF: Compressing Explicit Neural Radiance Fields via Attribute Compression
Authors: Guangchi Fang; Qingyong Hu; Longguang Wang; Yulan Guo
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: In this work, we study the problem of explicit NeRF compression. Through analyzing recent explicit NeRF models, we reformulate the task of explicit NeRF compression as 3D data compression. We further introduce our NeRF compression framework, Attributed Compression of Radiance Field (ACRF), which focuses on the compression of the explicit neural 3D representation. The neural 3D structure is pruned and converted to points with features, which are further encoded using importance-guided feature encoding. Furthermore, we employ an importance-prioritized entropy model to estimate the probability distribution of transform coefficients, which are then entropy coded with an arithmetic coder using the predicted distribution. Within this framework, we present two models, ACRF and ACRF-F, to strike a balance between compression performance and encoding time budget. Our experiments, which include both synthetic and real-world datasets such as Synthetic-NeRF and Tanks&Temples, demonstrate the superior performance of our proposed algorithm.
LiDAR-PTQ: Post-Training Quantization for Point Cloud 3D Object Detection
Authors: Sifan Zhou; Liang Li; Xinyu Zhang; Bo Zhang; Shipeng Bai; Miao Sun; Ziyu Zhao; Xiaobo Lu; Xiangxiang Chu
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Due to highly constrained computing power and memory, deploying 3D lidar-based detectors on edge devices equipped in autonomous vehicles and robots poses a crucial challenge. Being a convenient and straightforward model compression approach, Post-Training Quantization (PTQ) has been widely adopted in 2D vision tasks. However, applying it directly to 3D lidar-based tasks inevitably leads to performance degradation. As a remedy, we propose an effective PTQ method called LiDAR-PTQ, which is particularly curated for 3D lidar detection (both SPConv-based and SPConv-free). Our LiDAR-PTQ features three main components, (1) a sparsity-based calibration method to determine the initialization of quantization parameters, (2) an adaptive rounding-to-nearest operation to minimize the layerwise reconstruction error, (3) a Task-guided Global Positive Loss (TGPL) to reduce the disparity between the final predictions before and after quantization. Extensive experiments demonstrate that our LiDAR-PTQ can achieve state-of-the-art quantization performance when applied to CenterPoint (both Pillar-based and Voxel-based). To our knowledge, for the very first time in lidar-based 3D detection tasks, the PTQ INT8 model's accuracy is almost the same as the FP32 model while enjoying 3X inference speedup. Moreover, our LiDAR-PTQ is cost-effective being 6X faster than the quantization-aware training method. The code will be released.
Equivariant Matrix Function Neural Networks
Authors: Ilyes Batatia; Lars Leon Schaaf; Gabor Csanyi; Christoph Ortner; Felix Andreas Faber
Venue: ICLR 2024 (ICLR 2024 spotlight)

Abstract: Graph Neural Networks (GNNs), especially message-passing neural networks (MPNNs), have emerged as powerful architectures for learning on graphs in diverse applications. However, MPNNs face challenges when modeling non-local interactions in systems such as large conjugated molecules, metals, or amorphous materials.
Although Spectral GNNs and traditional neural networks such as recurrent neural networks and transformers mitigate these challenges, they often lack extensivity, adaptability, generalizability, computational efficiency, or fail to capture detailed structural relationships or symmetries in the data. To address these concerns, we introduce Matrix Function Neural Networks (MFNs), a novel architecture that parameterizes non-local interactions through analytic matrix equivariant functions. Employing resolvent expansions offers a straightforward implementation and the potential for linear scaling with system size.
The MFN architecture achieves state-of-the-art performance in standard graph benchmarks, such as the ZINC and TU datasets, and is able to capture intricate non-local interactions in quantum systems. The code and the datasets will be made public.
Optimal transport based adversarial patch to leverage large scale attack transferability
Authors: Pol Labarbarie; Adrien CHAN-HON-TONG; Stéphane Herbin; Milad Leyli-abadi
Venue: ICLR 2024 (ICLR 2024 poster)

Abstract: Adversarial patch attacks, where a small patch is placed in the scene to fool neural networks, have been studied for numerous applications. Focusing on image classification, we consider the setting of a black-box transfer attack where an attacker does not know the target model. Instead of forcing corrupted image representations to cross the nearest decision boundaries or converge to a particular point, we propose a distribution-oriented approach. We rely on optimal transport to push the feature distribution of attacked images towards an already modeled distribution. We show that this new distribution-oriented approach leads to better transferable patches. Through digital experiments conducted on ImageNet-1K, we provide evidence that our new patches are the only ones that can simultaneously influence multiple Transformer models and Convolutional Neural Networks. Physical world experiments demonstrate that our patch can affect systems in deployment without explicit knowledge.