pwc-archive/papers-with-abstracts huggingface dataset:
ASID: Active Exploration for System Identification in Robotic Manipulation
Authors: Marius Memmel, Andrew Wagenmaker, Chuning Zhu, Patrick Yin, Dieter Fox, Abhishek Gupta
Date: 2024-04-18 00:00:00

Model-free control strategies such as reinforcement learning have shown the ability to learn control strategies without requiring an accurate model or simulator of the world. While this is appealing due to the lack of modeling requirements, such methods can be sample inefficient, making them impractical in many real-world domains. On the other hand, model-based control techniques leveraging accurate simulators can circumvent these challenges and use a large amount of cheap simulation data to learn controllers that can effectively transfer to the real world. The challenge with such model-based techniques is the requirement for an extremely accurate simulation, requiring both the specification of appropriate simulation assets and physical parameters. This requires considerable human effort to design for every environment being considered. In this work, we propose a learning system that can leverage a small amount of real-world data to autonomously refine a simulation model and then plan an accurate control strategy that can be deployed in the real world. Our approach critically relies on utilizing an initial (possibly inaccurate) simulator to design effective exploration policies that, when deployed in the real world, collect high-quality data. We demonstrate the efficacy of this paradigm in identifying articulation, mass, and other physical parameters in several challenging robotic manipulation tasks, and illustrate that only a small amount of real-world data can allow for effective sim-to-real transfer. Project website at https://weirdlabuw.github.io/asid
Bayesian evidence estimation from posterior samples with normalizing flows
Authors: Rahul Srinivasan, Marco Crisostomi, Roberto Trotta, Enrico Barausse, Matteo Breschi
Date: 2024-04-18 00:00:00
Tasks: Variational Inference

We propose a novel method ($floZ$), based on normalizing flows, to estimate the Bayesian evidence (and its numerical uncertainty) from a pre-existing set of samples drawn from the unnormalized posterior distribution. We validate it on distributions whose evidence is known analytically, up to 15 parameter space dimensions, and compare with two state-of-the-art techniques for estimating the evidence: nested sampling (which computes the evidence as its main target) and a $k$-nearest-neighbors technique that produces evidence estimates from posterior samples. Provided representative samples from the target posterior are available, our method is more robust to posterior distributions with sharp features, especially in higher dimensions. For a simple multivariate Gaussian, we demonstrate its accuracy for up to 200 dimensions with $10^5$ posterior samples. $floZ$ has wide applicability, e.g., to estimate evidence from variational inference, Markov Chain Monte Carlo samples, or any other method that delivers samples and their likelihood from the unnormalized posterior density. As a physical application, we use $floZ$ to compute the Bayes factor for the presence of the first overtone in the ringdown signal of the gravitational wave data of GW150914, finding good agreement with nested sampling.
Singular-limit analysis of gradient descent with noise injection
Authors: Anna Shalova, André Schlichting, Mark Peletier
Date: 2024-04-18 00:00:00

We study the limiting dynamics of a large class of noisy gradient descent systems in the overparameterized regime. In this regime the set of global minimizers of the loss is large, and when initialized in a neighbourhood of this zero-loss set a noisy gradient descent algorithm slowly evolves along this set. In some cases this slow evolution has been related to better generalisation properties. We characterize this evolution for the broad class of noisy gradient descent systems in the limit of small step size. Our results show that the structure of the noise affects not just the form of the limiting process, but also the time scale at which the evolution takes place. We apply the theory to Dropout, label noise and classical SGD (minibatching) noise, and show that these evolve on different two time scales. Classical SGD even yields a trivial evolution on both time scales, implying that additional noise is required for regularization. The results are inspired by the training of neural networks, but the theorems apply to noisy gradient descent of any loss that has a non-trivial zero-loss set.
Debiased Distribution Compression
Authors: Lingxiao Li, Raaz Dwivedi, Lester Mackey
Date: 2024-04-18 00:00:00

Modern compression methods can summarize a target distribution $\mathbb{P}$ more succinctly than i.i.d. sampling but require access to a low-bias input sequence like a Markov chain converging quickly to $\mathbb{P}$. We introduce a new suite of compression methods suitable for compression with biased input sequences. Given $n$ points targeting the wrong distribution and quadratic time, Stein kernel thinning (SKT) returns $\sqrt{n}$ equal-weighted points with $\widetilde{O}(n^{-1/2})$ maximum mean discrepancy (MMD) to $\mathbb{P}$. For larger-scale compression tasks, low-rank SKT achieves the same feat in sub-quadratic time using an adaptive low-rank debiasing procedure that may be of independent interest. For downstream tasks that support simplex or constant-preserving weights, Stein recombination and Stein Cholesky achieve even greater parsimony, matching the guarantees of SKT with as few as $\text{poly-log}(n)$ weighted points. Underlying these advances are new guarantees for the quality of simplex-weighted coresets, the spectral decay of kernel matrices, and the covering numbers of Stein kernel Hilbert spaces. In our experiments, our techniques provide succinct and accurate posterior summaries while overcoming biases due to burn-in, approximate Markov chain Monte Carlo, and tempering.
Investigating Guiding Information for Adaptive Collocation Point Sampling in PINNs
Authors: Jose Florido, He Wang, Amirul Khan, Peter K. Jimack
Date: 2024-04-18 00:00:00

Physics-informed neural networks (PINNs) provide a means of obtaining approximate solutions of partial differential equations and systems through the minimisation of an objective function which includes the evaluation of a residual function at a set of collocation points within the domain. The quality of a PINNs solution depends upon numerous parameters, including the number and distribution of these collocation points. In this paper we consider a number of strategies for selecting these points and investigate their impact on the overall accuracy of the method. In particular, we suggest that no single approach is likely to be "optimal" but we show how a number of important metrics can have an impact in improving the quality of the results obtained when using a fixed number of residual evaluations. We illustrate these approaches through the use of two benchmark test problems: Burgers' equation and the Allen-Cahn equation.
Neural Networks with Causal Graph Constraints: A New Approach for Treatment Effects Estimation
Authors: Roger Pros, Jordi Vitrià
Date: 2024-04-18 00:00:00
Tasks: Representation Learning

In recent years, there has been a growing interest in using machine learning techniques for the estimation of treatment effects. Most of the best-performing methods rely on representation learning strategies that encourage shared behavior among potential outcomes to increase the precision of treatment effect estimates. In this paper we discuss and classify these models in terms of their algorithmic inductive biases and present a new model, NN-CGC, that considers additional information from the causal graph. NN-CGC tackles bias resulting from spurious variable interactions by implementing novel constraints on models, and it can be integrated with other representation learning methods. We test the effectiveness of our method using three different base models on common benchmarks. Our results indicate that our model constraints lead to significant improvements, achieving new state-of-the-art results in treatment effects estimation. We also show that our method is robust to imperfect causal graphs and that using partial causal information is preferable to ignoring it.
A Quadrature Approach for General-Purpose Batch Bayesian Optimization via Probabilistic Lifting
Authors: Masaki Adachi, Satoshi Hayakawa, Martin Jørgensen, Saad Hamid, Harald Oberhauser, Michael A. Osborne
Date: 2024-04-18 00:00:00
Tasks: Bayesian Optimisation, Bayesian Optimization

Parallelisation in Bayesian optimisation is a common strategy but faces several challenges: the need for flexibility in acquisition functions and kernel choices, flexibility dealing with discrete and continuous variables simultaneously, model misspecification, and lastly fast massive parallelisation. To address these challenges, we introduce a versatile and modular framework for batch Bayesian optimisation via probabilistic lifting with kernel quadrature, called SOBER, which we present as a Python library based on GPyTorch/BoTorch. Our framework offers the following unique benefits: (1) Versatility in downstream tasks under a unified approach. (2) A gradient-free sampler, which does not require the gradient of acquisition functions, offering domain-agnostic sampling (e.g., discrete and mixed variables, non-Euclidean space). (3) Flexibility in domain prior distribution. (4) Adaptive batch size (autonomous determination of the optimal batch size). (5) Robustness against a misspecified reproducing kernel Hilbert space. (6) Natural stopping criterion.
Quantifying Aleatoric and Epistemic Uncertainty with Proper Scoring Rules
Authors: Paul Hofman, Yusuf Sale, Eyke Hüllermeier
Date: 2024-04-18 00:00:00

Uncertainty representation and quantification are paramount in machine learning and constitute an important prerequisite for safety-critical applications. In this paper, we propose novel measures for the quantification of aleatoric and epistemic uncertainty based on proper scoring rules, which are loss functions with the meaningful property that they incentivize the learner to predict ground-truth (conditional) probabilities. We assume two common representations of (epistemic) uncertainty, namely, in terms of a credal set, i.e. a set of probability distributions, or a second-order distribution, i.e., a distribution over probability distributions. Our framework establishes a natural bridge between these representations. We provide a formal justification of our approach and introduce new measures of epistemic and aleatoric uncertainty as concrete instantiations.
OpenBezoar: Small, Cost-Effective and Open Models Trained on Mixes of Instruction Data
Authors: Chandeepa Dissanayake, Lahiru Lowe, Sachith Gunasekara, Yasiru Ratnayake
Date: 2024-04-18 00:00:00

Instruction fine-tuning pretrained LLMs for diverse downstream tasks has demonstrated remarkable success and has captured the interest of both academics and practitioners. To ensure such fine-tuned LLMs align with human preferences, techniques such as RLHF and DPO have emerged. At the same time, there is increasing interest in smaller parameter counts for models. In this work, using OpenLLaMA 3Bv2 as a base model, we describe the recipe used to fine-tune the OpenBezoar family of models. In this recipe: We first generate synthetic instruction fine-tuning data using an open and commercially non-restrictive instruction fine-tuned variant of the Falcon-40B model under three schemes based on: LaMini-LM, WizardLM/Evol-Instruct (with databricks-dolly-15k as a seed dataset) and Orca (with the Flan Collection as a seed dataset), then filter these generations using GPT-4 as a human proxy. We then perform cost-effective QLoRA-based supervised fine-tuning sequentially with each scheme. The resulting checkpoint is further fine-tuned with a subset of the HH-RLHF dataset to minimize distribution shift prior to using the DPO loss to obtain the final checkpoint. Evaluation is done with the LM Eval Harness tasks/metrics as well as on MT-Bench using the "LLM-as-a-judge" framework with Claude 2.1, with the finding that the final checkpoint, "OpenBezoar-HH-RLHF-DPO", demonstrates superior performance over many models at the 3B parameter scale, even outperforming the top model in one of the categories on the Huggingface Open LLM Leaderboard. We release "OpenBezoar-SFT", "OpenBezoar-HH-RLHF-SFT", "OpenBezoar-HH-RLHF-DPO" checkpoints, alongside our generated datasets on HuggingFace at https://huggingface.co/collections/SurgeGlobal/open-bezoar-6620a24923e12127e9e2b9cc and our codebase at https://bitbucket.org/paladinanalytics/workspace/projects/OP.
Estimating the Hessian Matrix of Ranking Objectives for Stochastic Learning to Rank with Gradient Boosted Trees
Authors: Jingwei Kang, Maarten de Rijke, Harrie Oosterhuis
Date: 2024-04-18 00:00:00
Tasks: Fairness, Learning-To-Rank

Stochastic learning to rank (LTR) is a recent branch in the LTR field that concerns the optimization of probabilistic ranking models. Their probabilistic behavior enables certain ranking qualities that are impossible with deterministic models. For example, they can increase the diversity of displayed documents, increase fairness of exposure over documents, and better balance exploitation and exploration through randomization. A core difficulty in LTR is gradient estimation, for this reason, existing stochastic LTR methods have been limited to differentiable ranking models (e.g., neural networks). This is in stark contrast with the general field of LTR where Gradient Boosted Decision Trees (GBDTs) have long been considered the state-of-the-art. In this work, we address this gap by introducing the first stochastic LTR method for GBDTs. Our main contribution is a novel estimator for the second-order derivatives, i.e., the Hessian matrix, which is a requirement for effective GBDTs. To efficiently compute both the first and second-order derivatives simultaneously, we incorporate our estimator into the existing PL-Rank framework, which was originally designed for first-order derivatives only. Our experimental results indicate that stochastic LTR without the Hessian has extremely poor performance, whilst the performance is competitive with the current state-of-the-art with our estimated Hessian. Thus, through the contribution of our novel Hessian estimation method, we have successfully introduced GBDTs to stochastic LTR.
Stability-informed Bayesian Optimization for MPC Cost Function Learning
Authors: Sebastian Hirt, Maik Pfefferkorn, Ali Mesbah, Rolf Findeisen
Date: 2024-04-18 00:00:00
Tasks: Bayesian Optimization, global-optimization

Designing predictive controllers towards optimal closed-loop performance while maintaining safety and stability is challenging. This work explores closed-loop learning for predictive control parameters under imperfect information while considering closed-loop stability. We employ constrained Bayesian optimization to learn a model predictive controller's (MPC) cost function parametrized as a feedforward neural network, optimizing closed-loop behavior as well as minimizing model-plant mismatch. Doing so offers a high degree of freedom and, thus, the opportunity for efficient and global optimization towards the desired and optimal closed-loop behavior. We extend this framework by stability constraints on the learned controller parameters, exploiting the optimal value function of the underlying MPC as a Lyapunov candidate. The effectiveness of the proposed approach is underlined in simulations, highlighting its performance and safety capabilities.
Privacy-Preserving UCB Decision Process Verification via zk-SNARKs
Authors: Xikun Jiang, He Lyu, Chenhao Ying, Yibin Xu, Boris Düdder, Yuan Luo
Date: 2024-04-18 00:00:00
Tasks: Decision Making, Privacy Preserving, Quantization, SNARKS

With the increasingly widespread application of machine learning, how to strike a balance between protecting the privacy of data and algorithm parameters and ensuring the verifiability of machine learning has always been a challenge. This study explores the intersection of reinforcement learning and data privacy, specifically addressing the Multi-Armed Bandit (MAB) problem with the Upper Confidence Bound (UCB) algorithm. We introduce zkUCB, an innovative algorithm that employs the Zero-Knowledge Succinct Non-Interactive Argument of Knowledge (zk-SNARKs) to enhance UCB. zkUCB is carefully designed to safeguard the confidentiality of training data and algorithmic parameters, ensuring transparent UCB decision-making. Experiments highlight zkUCB's superior performance, attributing its enhanced reward to judicious quantization bit usage that reduces information entropy in the decision-making process. zkUCB's proof size and verification time scale linearly with the execution steps of zkUCB. This showcases zkUCB's adept balance between data security and operational efficiency. This approach contributes significantly to the ongoing discourse on reinforcing data privacy in complex decision-making processes, offering a promising solution for privacy-sensitive applications.
Aligning language models with human preferences
Authors: Tomasz Korbak
Date: 2024-04-18 00:00:00
Tasks: Bayesian Inference

Language models (LMs) trained on vast quantities of text data can acquire sophisticated skills such as generating summaries, answering questions or generating code. However, they also manifest behaviors that violate human preferences, e.g., they can generate offensive content, falsehoods or perpetuate social biases. In this thesis, I explore several approaches to aligning LMs with human preferences. First, I argue that aligning LMs can be seen as Bayesian inference: conditioning a prior (base, pretrained LM) on evidence about human preferences (Chapter 2). Conditioning on human preferences can be implemented in numerous ways. In Chapter 3, I investigate the relation between two approaches to finetuning pretrained LMs using feedback given by a scoring function: reinforcement learning from human feedback (RLHF) and distribution matching. I show that RLHF can be seen as a special case of distribution matching but distributional matching is strictly more general. In chapter 4, I show how to extend the distribution matching to conditional language models. Finally, in chapter 5 I explore a different root: conditioning an LM on human preferences already during pretraining. I show that involving human feedback from the very start tends to be more effective than using it only during supervised finetuning. Overall, these results highlight the room for alignment techniques different from and complementary to RLHF.
MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space
Authors: Yanru Qu, Keyue Qiu, Yuxuan Song, Jingjing Gong, Jiawei Han, Mingyue Zheng, Hao Zhou, Wei-Ying Ma
Date: 2024-04-18 00:00:00
Tasks: Drug Design

Generative models for structure-based drug design (SBDD) have shown promising results in recent years. Existing works mainly focus on how to generate molecules with higher binding affinity, ignoring the feasibility prerequisites for generated 3D poses and resulting in false positives. We conduct thorough studies on key factors of ill-conformational problems when applying autoregressive methods and diffusion to SBDD, including mode collapse and hybrid continuous-discrete space. In this paper, we introduce MolCRAFT, the first SBDD model that operates in the continuous parameter space, together with a novel noise reduced sampling strategy. Empirical results show that our model consistently achieves superior performance in binding affinity with more stable 3D structure, demonstrating our ability to accurately model interatomic interactions. To our best knowledge, MolCRAFT is the first to achieve reference-level Vina Scores (-6.59 kcal/mol) with comparable molecular size, outperforming other strong baselines by a wide margin (-0.84 kcal/mol). Code is available at https://github.com/AlgoMole/MolCRAFT.
MPC of Uncertain Nonlinear Systems with Meta-Learning for Fast Adaptation of Neural Predictive Models
Authors: Jiaqi Yan, Ankush Chakrabarty, Alisa Rupenyan, John Lygeros
Date: 2024-04-18 00:00:00
Tasks: Meta-Learning, Model Predictive Control

In this paper, we consider the problem of reference tracking in uncertain nonlinear systems. A neural State-Space Model (NSSM) is used to approximate the nonlinear system, where a deep encoder network learns the nonlinearity from data, and a state-space component captures the temporal relationship. This transforms the nonlinear system into a linear system in a latent space, enabling the application of model predictive control (MPC) to determine effective control actions. Our objective is to design the optimal controller using limited data from the \textit{target system} (the system of interest). To this end, we employ an implicit model-agnostic meta-learning (iMAML) framework that leverages information from \textit{source systems} (systems that share similarities with the target system) to expedite training in the target system and enhance its control performance. The framework consists of two phases: the (offine) meta-training phase learns a aggregated NSSM using data from source systems, and the (online) meta-inference phase quickly adapts this aggregated model to the target system using only a few data points and few online training iterations, based on local loss function gradients. The iMAML algorithm exploits the implicit function theorem to exactly compute the gradient during training, without relying on the entire optimization path. By focusing solely on the optimal solution, rather than the path, we can meta-train with less storage complexity and fewer approximations than other contemporary meta-learning algorithms. We demonstrate through numerical examples that our proposed method can yield accurate predictive models by adaptation, resulting in a downstream MPC that outperforms several baselines.
LongEmbed: Extending Embedding Models for Long Context Retrieval
Authors: Dawei Zhu, Liang Wang, Nan Yang, YiFan Song, Wenhao Wu, Furu Wei, Sujian Li
Date: 2024-04-18 00:00:00
Tasks: 4k, 8k, Benchmarking, Position, RAG, Retrieval

Embedding models play a pivot role in modern NLP applications such as IR and RAG. While the context limit of LLMs has been pushed beyond 1 million tokens, embedding models are still confined to a narrow context window not exceeding 8k tokens, refrained from application scenarios requiring long inputs such as legal contracts. This paper explores context window extension of existing embedding models, pushing the limit to 32k without requiring additional training. First, we examine the performance of current embedding models for long context retrieval on our newly constructed LongEmbed benchmark. LongEmbed comprises two synthetic tasks and four carefully chosen real-world tasks, featuring documents of varying length and dispersed target information. Benchmarking results underscore huge room for improvement in these models. Based on this, comprehensive experiments show that training-free context window extension strategies like position interpolation can effectively extend the context window of existing embedding models by several folds, regardless of their original context being 512 or beyond 4k. Furthermore, for models employing absolute position encoding (APE), we show the possibility of further fine-tuning to harvest notable performance gains while strictly preserving original behavior for short inputs. For models using rotary position embedding (RoPE), significant enhancements are observed when employing RoPE-specific methods, such as NTK and SelfExtend, indicating RoPE's superiority over APE for context window extension. To facilitate future research, we release E5-Base-4k and E5-RoPE-Base, along with the LongEmbed benchmark.