arXiv subjects

Doina Precup

Publications and source records attributed to Doina Precup.

At least 73 records · Page 4Linked to original sources

arXiv2024

Mixtures of Experts Unlock Parameter Scaling for Deep RL

The recent rapid progress in (self) supervised learning models is in large part predicted by empirical scaling laws: a model's performance scales proportionally to its size. Analogous scaling laws remain elusive for reinforcement learning domains, however, where increasing the parameter count of a model often hurts its final performance. In this paper, we demonstrate that incorporating Mixture-of-Expert (MoE) modules, and in particular Soft MoEs (Puigcerver et al., 2023), into value-based networks results in more parameter-scalable models, evidenced by substantial performance increases across a variety of training regimes and model sizes. This work thus provides strong empirical evidence towards developing scaling laws for reinforcement learning.

cs.LG↗

arXiv2024

More Efficient Randomized Exploration for Reinforcement Learning via Approximate Sampling

Thompson sampling (TS) is one of the most popular exploration techniques in reinforcement learning (RL). However, most TS algorithms with theoretical guarantees are difficult to implement and not generalizable to Deep RL. While the emerging approximate sampling-based exploration schemes are promising, most existing algorithms are specific to linear Markov Decision Processes (MDP) with suboptimal regret bounds, or only use the most basic samplers such as Langevin Monte Carlo. In this work, we propose an algorithmic framework that incorporates different approximate sampling methods with the recently proposed Feel-Good Thompson Sampling (FGTS) approach (Zhang, 2022; Dann et al., 2021), which was previously known to be computationally intractable in general. When applied to linear MDPs, our regret analysis yields the best known dependency of regret on dimensionality, surpassing existing randomized algorithms. Additionally, we provide explicit sampling complexity for each employed sampler. Empirically, we show that in tasks where deep exploration is necessary, our proposed algorithms that combine FGTS and approximate sampling perform significantly better compared to other strong baselines. On several challenging games from the Atari 57 suite, our algorithms achieve performance that is either better than or on par with other strong baselines from the deep RL literature.

cs.LG↗

arXiv2024

Nash Learning from Human Feedback

Reinforcement learning from human feedback (RLHF) has emerged as the main paradigm for aligning large language models (LLMs) with human preferences. Typically, RLHF involves the initial step of learning a reward model from human feedback, often expressed as preferences between pairs of text generations produced by a pre-trained LLM. Subsequently, the LLM's policy is fine-tuned by optimizing it to maximize the reward model through a reinforcement learning algorithm. However, an inherent limitation of current reward models is their inability to fully represent the richness of human preferences and their dependency on the sampling distribution. In this study, we introduce an alternative pipeline for the fine-tuning of LLMs using pairwise human feedback. Our approach entails the initial learning of a preference model, which is conditioned on two inputs given a prompt, followed by the pursuit of a policy that consistently generates responses preferred over those generated by any competing policy, thus defining the Nash equilibrium of this preference model. We term this approach Nash learning from human feedback (NLHF). In the context of a tabular policy representation, we present a novel algorithmic solution, Nash-MD, founded on the principles of mirror descent. This algorithm produces a sequence of policies, with the last iteration converging to the regularized Nash equilibrium. Additionally, we explore parametric representations of policies and introduce gradient descent algorithms for deep-learning architectures. To demonstrate the effectiveness of our approach, we present experimental results involving the fine-tuning of a LLM for a text summarization task. We believe NLHF offers a compelling avenue for preference learning and policy optimization with the potential of advancing the field of aligning LLMs with human preferences.

stat.ML↗

arXiv2024

On the Limits of Multi-modal Meta-Learning with Auxiliary Task Modulation Using Conditional Batch Normalization

Few-shot learning aims to learn representations that can tackle novel tasks given a small number of examples. Recent studies show that cross-modal learning can improve representations for few-shot classification. More specifically, language is a rich modality that can be used to guide visual learning. In this work, we experiment with a multi-modal architecture for few-shot learning that consists of three components: a classifier, an auxiliary network, and a bridge network. While the classifier performs the main classification task, the auxiliary network learns to predict language representations from the same input, and the bridge network transforms high-level features of the auxiliary network into modulation parameters for layers of the few-shot classifier using conditional batch normalization. The bridge should encourage a form of lightweight semantic alignment between language and vision which could be useful for the classifier. However, after evaluating the proposed approach on two popular few-shot classification benchmarks we find that a) the improvements do not reproduce across benchmarks, and b) when they do, the improvements are due to the additional compute and parameters introduced by the bridge network. We contribute insights and recommendations for future work in multi-modal meta-learning, especially when using language representations.

cs.CV↗

arXiv2024

Discrete Probabilistic Inference as Control in Multi-path Environments

We consider the problem of sampling from a discrete and structured distribution as a sequential decision problem, where the objective is to find a stochastic policy such that objects are sampled at the end of this sequential process proportionally to some predefined reward. While we could use maximum entropy Reinforcement Learning (MaxEnt RL) to solve this problem for some distributions, it has been shown that in general, the distribution over states induced by the optimal policy may be biased in cases where there are multiple ways to generate the same object. To address this issue, Generative Flow Networks (GFlowNets) learn a stochastic policy that samples objects proportionally to their reward by approximately enforcing a conservation of flows across the whole Markov Decision Process (MDP). In this paper, we extend recent methods correcting the reward in order to guarantee that the marginal distribution induced by the optimal MaxEnt RL policy is proportional to the original reward, regardless of the structure of the underlying MDP. We also prove that some flow-matching objectives found in the GFlowNet literature are in fact equivalent to well-established MaxEnt RL algorithms with a corrected reward. Finally, we study empirically the performance of multiple MaxEnt RL and GFlowNet algorithms on multiple problems involving sampling from discrete distributions.

cs.LG↗

arXiv2024

Partial Models for Building Adaptive Model-Based Reinforcement Learning Agents

In neuroscience, one of the key behavioral tests for determining whether a subject of study exhibits model-based behavior is to study its adaptiveness to local changes in the environment. In reinforcement learning, however, recent studies have shown that modern model-based agents display poor adaptivity to such changes. The main reason for this is that modern agents are typically designed to improve sample efficiency in single task settings and thus do not take into account the challenges that can arise in other settings. In local adaptation settings, one particularly important challenge is in quickly building and maintaining a sufficiently accurate model after a local change. This is challenging for deep model-based agents as their models and replay buffers are monolithic structures lacking distribution shift handling capabilities. In this study, we show that the conceptually simple idea of partial models can allow deep model-based agents to overcome this challenge and thus allow for building locally adaptive model-based agents. By modeling the different parts of the state space through different models, the agent can not only maintain a model that is accurate across the state space, but it can also quickly adapt it in the presence of a local change in the environment. We demonstrate this by showing that the use of partial models in agents such as deep Dyna-Q, PlaNet and Dreamer can allow for them to effectively adapt to the local changes in their environments.

cs.LG↗

arXiv2024

Generative Active Learning for the Search of Small-molecule Protein Binders

Despite substantial progress in machine learning for scientific discovery in recent years, truly de novo design of small molecules which exhibit a property of interest remains a significant challenge. We introduce LambdaZero, a generative active learning approach to search for synthesizable molecules. Powered by deep reinforcement learning, LambdaZero learns to search over the vast space of molecules to discover candidates with a desired property. We apply LambdaZero with molecular docking to design novel small molecules that inhibit the enzyme soluble Epoxide Hydrolase 2 (sEH), while enforcing constraints on synthesizability and drug-likeliness. LambdaZero provides an exponential speedup in terms of the number of calls to the expensive molecular docking oracle, and LambdaZero de novo designed molecules reach docking scores that would otherwise require the virtual screening of a hundred billion molecules. Importantly, LambdaZero discovers novel scaffolds of synthesizable, drug-like inhibitors for sEH. In in vitro experimental validation, a series of ligands from a generated quinazoline-based scaffold were synthesized, and the lead inhibitor N-(4,6-di(pyrrolidin-1-yl)quinazolin-2-yl)-N-methylbenzamide (UM0152893) displayed sub-micromolar enzyme inhibition of sEH.

q-bio.BM↗

arXiv2024

Conditions on Preference Relations that Guarantee the Existence of Optimal Policies

Learning from Preferential Feedback (LfPF) plays an essential role in training Large Language Models, as well as certain types of interactive learning agents. However, a substantial gap exists between the theory and application of LfPF algorithms. Current results guaranteeing the existence of optimal policies in LfPF problems assume that both the preferences and transition dynamics are determined by a Markov Decision Process. We introduce the Direct Preference Process, a new framework for analyzing LfPF problems in partially-observable, non-Markovian environments. Within this framework, we establish conditions that guarantee the existence of optimal policies by considering the ordinal structure of the preferences. We show that a decision-making problem can have optimal policies -- that are characterized by recursive optimality equations -- even when no reward function can express the learning goal. These findings underline the need to explore preference-based learning strategies which do not assume that preferences are generated by reward.

cs.LG↗

arXiv2024

CryCeleb: A Speaker Verification Dataset Based on Infant Cry Sounds

This paper describes the Ubenwa CryCeleb dataset - a labeled collection of infant cries - and the accompanying CryCeleb 2023 task, which is a public speaker verification challenge based on cry sounds. We released more than 6 hours of manually segmented cry sounds from 786 newborns for academic use, aiming to encourage research in infant cry analysis. The inaugural public competition attracted 59 participants, 11 of whom improved the baseline performance. The top-performing system achieved a significant improvement scoring 25.8% equal error rate, which is still far from the performance of state-of-the-art adult speaker verification systems. Therefore, we believe there is room for further research on this dataset, potentially extending beyond the verification task.

cs.SD↗

arXiv2024

On the Privacy of Selection Mechanisms with Gaussian Noise

Report Noisy Max and Above Threshold are two classical differentially private (DP) selection mechanisms. Their output is obtained by adding noise to a sequence of low-sensitivity queries and reporting the identity of the query whose (noisy) answer satisfies a certain condition. Pure DP guarantees for these mechanisms are easy to obtain when Laplace noise is added to the queries. On the other hand, when instantiated using Gaussian noise, standard analyses only yield approximate DP guarantees despite the fact that the outputs of these mechanisms lie in a discrete space. In this work, we revisit the analysis of Report Noisy Max and Above Threshold with Gaussian noise and show that, under the additional assumption that the underlying queries are bounded, it is possible to provide pure ex-ante DP bounds for Report Noisy Max and pure ex-post DP bounds for Above Threshold. The resulting bounds are tight and depend on closed-form expressions that can be numerically evaluated using standard methods. Empirically we find these lead to tighter privacy accounting in the high privacy, low data regime. Further, we propose a simple privacy filter for composing pure ex-post DP guarantees, and use it to derive a fully adaptive Gaussian Sparse Vector Technique mechanism. Finally, we provide experiments on mobility and energy consumption datasets demonstrating that our Sparse Vector Technique is practically competitive with previous approaches and requires less hyper-parameter tuning.

cs.LG↗

arXiv2024

Provable and Practical: Efficient Exploration in Reinforcement Learning via Langevin Monte Carlo

We present a scalable and effective exploration strategy based on Thompson sampling for reinforcement learning (RL). One of the key shortcomings of existing Thompson sampling algorithms is the need to perform a Gaussian approximation of the posterior distribution, which is not a good surrogate in most practical settings. We instead directly sample the Q function from its posterior distribution, by using Langevin Monte Carlo, an efficient type of Markov Chain Monte Carlo (MCMC) method. Our method only needs to perform noisy gradient descent updates to learn the exact posterior distribution of the Q function, which makes our approach easy to deploy in deep RL. We provide a rigorous theoretical analysis for the proposed method and demonstrate that, in the linear Markov decision process (linear MDP) setting, it has a regret bound of $\tilde{O}(d^{3/2}H^{3/2}\sqrt{T})$, where $d$ is the dimension of the feature mapping, $H$ is the planning horizon, and $T$ is the total number of steps. We apply this approach to deep RL, by using Adam optimizer to perform gradient updates. Our approach achieves better or similar results compared with state-of-the-art deep RL algorithms on several challenging exploration tasks from the Atari57 suite.

cs.LG↗

arXiv2024

Consciousness-Inspired Spatio-Temporal Abstractions for Better Generalization in Reinforcement Learning

Inspired by human conscious planning, we propose Skipper, a model-based reinforcement learning framework utilizing spatio-temporal abstractions to generalize better in novel situations. It automatically decomposes the given task into smaller, more manageable subtasks, and thus enables sparse decision-making and focused computation on the relevant parts of the environment. The decomposition relies on the extraction of an abstracted proxy problem represented as a directed graph, in which vertices and edges are learned end-to-end from hindsight. Our theoretical analyses provide performance guarantees under appropriate assumptions and establish where our approach is expected to be helpful. Generalization-focused experiments validate Skipper's significant advantage in zero-shot generalization, compared to some existing state-of-the-art hierarchical planning methods.

cs.AI↗

arXiv2024

Policy Gradient Methods in the Presence of Symmetries and State Abstractions

Reinforcement learning (RL) on high-dimensional and complex problems relies on abstraction for improved efficiency and generalization. In this paper, we study abstraction in the continuous-control setting, and extend the definition of Markov decision process (MDP) homomorphisms to the setting of continuous state and action spaces. We derive a policy gradient theorem on the abstract MDP for both stochastic and deterministic policies. Our policy gradient results allow for leveraging approximate symmetries of the environment for policy optimization. Based on these theorems, we propose a family of actor-critic algorithms that are able to learn the policy and the MDP homomorphism map simultaneously, using the lax bisimulation metric. Finally, we introduce a series of environments with continuous symmetries to further demonstrate the ability of our algorithm for action abstraction in the presence of such symmetries. We demonstrate the effectiveness of our method on our environments, as well as on challenging visual control tasks from the DeepMind Control Suite. Our method's ability to utilize MDP homomorphisms for representation learning leads to improved performance, and the visualizations of the latent space clearly demonstrate the structure of the learned abstraction.

cs.LG↗

arXiv2024

Code as Reward: Empowering Reinforcement Learning with VLMs

Pre-trained Vision-Language Models (VLMs) are able to understand visual concepts, describe and decompose complex tasks into sub-tasks, and provide feedback on task completion. In this paper, we aim to leverage these capabilities to support the training of reinforcement learning (RL) agents. In principle, VLMs are well suited for this purpose, as they can naturally analyze image-based observations and provide feedback (reward) on learning progress. However, inference in VLMs is computationally expensive, so querying them frequently to compute rewards would significantly slowdown the training of an RL agent. To address this challenge, we propose a framework named Code as Reward (VLM-CaR). VLM-CaR produces dense reward functions from VLMs through code generation, thereby significantly reducing the computational burden of querying the VLM directly. We show that the dense rewards generated through our approach are very accurate across a diverse set of discrete and continuous environments, and can be more effective in training RL policies than the original sparse environment rewards.

cs.LG↗

arXiv2024

MUDiff: Unified Diffusion for Complete Molecule Generation

Molecule generation is a very important practical problem, with uses in drug discovery and material design, and AI methods promise to provide useful solutions. However, existing methods for molecule generation focus either on 2D graph structure or on 3D geometric structure, which is not sufficient to represent a complete molecule as 2D graph captures mainly topology while 3D geometry captures mainly spatial atom arrangements. Combining these representations is essential to better represent a molecule. In this paper, we present a new model for generating a comprehensive representation of molecules, including atom features, 2D discrete molecule structures, and 3D continuous molecule coordinates, by combining discrete and continuous diffusion processes. The use of diffusion processes allows for capturing the probabilistic nature of molecular processes and exploring the effect of different factors on molecular structures. Additionally, we propose a novel graph transformer architecture to denoise the diffusion process. The transformer adheres to 3D roto-translation equivariance constraints, allowing it to learn invariant atom and edge representations while preserving the equivariance of atom coordinates. This transformer can be used to learn molecular representations robust to geometric transformations. We evaluate the performance of our model through experiments and comparisons with existing methods, showing its ability to generate more stable and valid molecules. Our model is a promising approach for designing stable and diverse molecules and can be applied to a wide range of tasks in molecular modeling.

cs.LG↗

arXiv2024

Effective Protein-Protein Interaction Exploration with PPIretrieval

Protein-protein interactions (PPIs) are crucial in regulating numerous cellular functions, including signal transduction, transportation, and immune defense. As the accuracy of multi-chain protein complex structure prediction improves, the challenge has shifted towards effectively navigating the vast complex universe to identify potential PPIs. Herein, we propose PPIretrieval, the first deep learning-based model for protein-protein interaction exploration, which leverages existing PPI data to effectively search for potential PPIs in an embedding space, capturing rich geometric and chemical information of protein surfaces. When provided with an unseen query protein with its associated binding site, PPIretrieval effectively identifies a potential binding partner along with its corresponding binding site in an embedding space, facilitating the formation of protein-protein complexes.

q-bio.BM↗

arXiv2024

When Do Graph Neural Networks Help with Node Classification? Investigating the Impact of Homophily Principle on Node Distinguishability

Homophily principle, i.e., nodes with the same labels are more likely to be connected, has been believed to be the main reason for the performance superiority of Graph Neural Networks (GNNs) over Neural Networks on node classification tasks. Recent research suggests that, even in the absence of homophily, the advantage of GNNs still exists as long as nodes from the same class share similar neighborhood patterns. However, this argument only considers intra-class Node Distinguishability (ND) but neglects inter-class ND, which provides incomplete understanding of homophily on GNNs. In this paper, we first demonstrate such deficiency with examples and argue that an ideal situation for ND is to have smaller intra-class ND than inter-class ND. To formulate this idea and study ND deeply, we propose Contextual Stochastic Block Model for Homophily (CSBM-H) and define two metrics, Probabilistic Bayes Error (PBE) and negative generalized Jeffreys divergence, to quantify ND. With the metrics, we visualize and analyze how graph filters, node degree distributions and class variances influence ND, and investigate the combined effect of intra- and inter-class ND. Besides, we discovered the mid-homophily pitfall, which occurs widely in graph datasets. Furthermore, we verified that, in real-work tasks, the superiority of GNNs is indeed closely related to both intra- and inter-class ND regardless of homophily levels. Grounded in this observation, we propose a new hypothesis-testing based performance metric beyond homophily, which is non-linear, feature-based and can provide statistical threshold value for GNNs' the superiority. Experiments indicate that it is significantly more effective than the existing homophily metrics on revealing the advantage and disadvantage of graph-aware modes on both synthetic and benchmark real-world datasets.

cs.SI↗

arXiv2023

Prediction and Control in Continual Reinforcement Learning

Temporal difference (TD) learning is often used to update the estimate of the value function which is used by RL agents to extract useful policies. In this paper, we focus on value function estimation in continual reinforcement learning. We propose to decompose the value function into two components which update at different timescales: a permanent value function, which holds general knowledge that persists over time, and a transient value function, which allows quick adaptation to new situations. We establish theoretical results showing that our approach is well suited for continual learning and draw connections to the complementary learning systems (CLS) theory from neuroscience. Empirically, this approach improves performance significantly on both prediction and control problems.

cs.LG↗