ICML 2024 Papers

How can a scientist use a Reinforcement Learning (RL) algorithm to design experiments over a dynamical system's state space? In the case of finite and Markovian systems, an area called *Active Exploration* (AE) relaxes the optimization problem of experiments design into Convex RL, a generalization of RL admitting a wider notion of reward. Unfortunately, this framework is currently not scalable and the potential of AE is hindered by the vastness of experiments spaces typical of scientific discovery applications. However, these spaces are often endowed with natural geometries, e.g., permutation invariance in molecular design, that an agent could leverage to improve the statistical and computational efficiency of AE. To achieve this, we bridge AE and MDP homomorphisms, which offer a way to exploit known geometric structures via abstraction. Towards this goal, we make two fundamental contributions: we extend MDP homomorphisms formalism to Convex RL, and we present, to the best of our knowledge, the first analysis that formally captures the benefit of abstraction via homomorphisms on sample efficiency. Ultimately, we propose the Geometric Active Exploration (GAE) algorithm, which we analyse theoretically and experimentally in environments motivated by problems in scientific discovery.

Building upon score-based learning, new interest in stochastic localization techniques has recently emerged. In these models, one seeks to noise a sample from the data distribution through a stochastic process, called observation process, and progressively learns a denoiser associated to this dynamics. Apart from specific applications, the use of stochastic localization for the problem of sampling from an unnormalized target density has not been explored extensively. This work contributes to fill this gap. We consider a general stochastic localization framework and introduce an explicit class of observation processes, associated with flexible denoising schedules. We provide a complete methodology, *Stochastic Localization via Iterative Posterior Sampling* (**SLIPS**), to obtain approximate samples of these dynamics, and as a by-product, samples from the target distribution. Our scheme is based on a Markov chain Monte Carlo estimation of the denoiser and comes with detailed practical guidelines. We illustrate the benefits and applicability of **SLIPS** on several benchmarks of multi-modal distributions, including Gaussian mixtures in increasing dimensions, Bayesian logistic regression and a high-dimensional field system from statistical-mechanics.

The partially observable generalized linear model (POGLM) is a powerful tool for understanding neural connectivities under the assumption of existing hidden neurons. With spike trains only recorded from visible neurons, existing works use variational inference to learn POGLM meanwhile presenting the difficulty of learning this latent variable model. There are two main issues: (1) the sampled Poisson hidden spike count hinders the use of the pathwise gradient estimator in VI; and (2) the existing design of the variational model is neither expressive nor time-efficient, which further affects the performance. For (1), we propose a new differentiable POGLM, which enables the pathwise gradient estimator, better than the score function gradient estimator used in existing works. For (2), we propose the forward-backward message-passing sampling scheme for the variational model. Comprehensive experiments show that our differentiable POGLMs with our forward-backward message passing produce a better performance on one synthetic and two real-world datasets. Furthermore, our new method yields more interpretable parameters, underscoring its significance in neuroscience.

Model-Free Reinforcement Learning (MFRL), leveraging the policy gradient theorem, has demonstrated considerable success in continuous control tasks. However, these approaches are plagued by high gradient variance due to zeroth-order gradient estimation, resulting in suboptimal policies. Conversely, First-Order Model-Based Reinforcement Learning (FO-MBRL) methods employing differentiable simulation provide gradients with reduced variance but are susceptible to sampling error in scenarios involving stiff dynamics, such as physical contact. This paper investigates the source of this error and introduces Adaptive Horizon Actor-Critic (AHAC), an FO-MBRL algorithm that reduces gradient error by adapting the model-based horizon to avoid stiff dynamics. Empirical findings reveal that AHAC outperforms MFRL baselines, attaining 40% more reward across a set of locomotion tasks and efficiently scaling to high-dimensional control environments with improved wall-clock-time efficiency. [adaptive-horizon-actor-critic.github.io](https://adaptive-horizon-actor-critic.github.io/)

Adversarial Training (AT), which adversarially perturb the input samples during training, has been acknowledged as one of the most effective defenses against adversarial attacks, yet suffers from inevitably decreased clean accuracy. Instead of perturbing the samples, Sharpness-Aware Minimization (SAM) perturbs the model weights during training to find a more flat loss landscape and improve generalization. However, as SAM is designed for better clean accuracy, its effectiveness in enhancing adversarial robustness remains unexplored. In this work, considering the duality between SAM and AT, we investigate the adversarial robustness derived from SAM. Intriguingly, we find that using SAM alone can improve adversarial robustness. To understand this unexpected property of SAM, we first provide empirical and theoretical insights into how SAM can implicitly learn more robust features, and conduct comprehensive experiments to show that SAM can improve adversarial robustness notably without sacrificing any clean accuracy, shedding light on the potential of SAM to be a substitute for AT when accuracy comes at a higher priority. Code is available at https://github.com/weizeming/SAM_AT.

The purpose of offline multi-task reinforcement learning (MTRL) is to develop a unified policy applicable to diverse tasks without the need for online environmental interaction. Recent advancements approach this through sequence modeling, leveraging the Transformer architecture's scalability and the benefits of parameter sharing to exploit task similarities. However, variations in task content and complexity pose significant challenges in policy formulation, necessitating judicious parameter sharing and management of conflicting gradients for optimal policy performance. In this work, we introduce the Harmony Multi-Task Decision Transformer (HarmoDT), a novel solution designed to identify an optimal harmony subspace of parameters for each task. We approach this as a bi-level optimization problem, employing a meta-learning framework that leverages gradient-based techniques. The upper level of this framework is dedicated to learning a task-specific mask that delineates the harmony subspace, while the inner level focuses on updating parameters to enhance the overall performance of the unified policy. Empirical evaluations on a series of benchmarks demonstrate the superiority of HarmoDT, verifying the effectiveness of our approach.

The Sliced-Wasserstein (SW) distance between probability measures is defined as the average of the Wasserstein distances resulting for the associated one-dimensional projections. As a consequence, the SW distance can be written as an integral with respect to the uniform measure on the sphere and the Monte Carlo framework can be employed for calculating the SW distance. Spherical harmonics are polynomials on the sphere that form an orthonormal basis of the set of square-integrable functions on the sphere. Putting these two facts together, a new Monte Carlo method, hereby referred to as Spherical Harmonics Control Variates (SHCV), is proposed for approximating the SW distance using spherical harmonics as control variates. The resulting approach is shown to have good theoretical properties, e.g., a no-error property for Gaussian measures under a certain form of linear dependency between the variables. Moreover, an improved rate of convergence, compared to Monte Carlo, is established for general measures. The convergence analysis relies on the Lipschitz property associated to the SW integrand. Several numerical experiments demonstrate the superior performance of SHCV against state-of-the-art methods for SW distance computation.

Protein language models have demonstrated significant potential in the field of protein engineering. However, current protein language models primarily operate at the residue scale, which limits their ability to provide information at the atom level. This limitation prevents us from fully exploiting the capabilities of protein language models for applications involving both proteins and small molecules. In this paper, we propose ESM-AA (ESM All-Atom), a novel approach that enables atom-scale and residue-scale unified molecular modeling. ESM-AA achieves this by pre-training on multi-scale code-switch protein sequences and utilizing a multi-scale position encoding to capture relationships among residues and atoms. Experimental results indicate that ESM-AA surpasses previous methods in protein-molecule tasks, demonstrating the full utilization of protein language models. Further investigations reveal that through unified molecular modeling, ESM-AA not only gains molecular knowledge but also retains its understanding of proteins.

This paper addresses a policy optimization task with the conditional value-at-risk (CVaR) objective. We introduce the *predictive CVaR policy gradient*, a novel approach that seamlessly integrates risk-neutral policy gradient algorithms with minimal modifications. Our method incorporates a reweighting strategy in gradient calculation -- individual cost terms are reweighted in proportion to their *predicted* contribution to the objective. These weights can be easily estimated through a separate learning procedure. We provide theoretical and empirical analyses, demonstrating the validity and effectiveness of our proposed method.

*Inverse reinforcement learning* (IRL) aims to recover the reward function of an *expert* agent from demonstrations of behavior. It is well-known that the IRL problem is fundamentally ill-posed, i.e., many reward functions can explain the demonstrations. For this reason, IRL has been recently reframed in terms of estimating the *feasible reward set* (Metelli et al., 2021), thus, postponing the selection of a single reward. However, so far, the available formulations and algorithmic solutions have been proposed and analyzed mainly for the *online* setting, where the learner can interact with the environment and query the expert at will. This is clearly unrealistic in most practical applications, where the availability of an *offline* dataset is a much more common scenario. In this paper, we introduce a novel notion of feasible reward set capturing the opportunities and limitations of the offline setting and we analyze the complexity of its estimation. This requires the introduction an original learning framework that copes with the intrinsic difficulty of the setting, for which data coverage is not under control. Then, we propose two computationally and statistically efficient algorithms, IRLO and PIRLO, for addressing the problem. In particular, the latter adopts a specific form of *pessimism* to enforce the novel, desirable property of *inclusion monotonicity* of the delivered feasible set. With this work, we aim to provide a panorama of the challenges of the offline IRL problem and how they can be fruitfully addressed.

With the increasingly powerful performances and enormous scales of pretrained models, promoting parameter efficiency in fine-tuning has become a crucial need for effective and efficient adaptation to various downstream tasks. One representative line of fine-tuning methods is Orthogonal Fine-tuning (OFT), which rigorously preserves the angular distances within the parameter space to preserve the pretrained knowledge. Despite the empirical effectiveness, OFT still suffers low parameter efficiency at $\mathcal{O}(d^2)$ and limited capability of downstream adaptation. Inspired by Givens rotation, in this paper, we proposed quasi-Givens Orthogonal Fine-Tuning (qGOFT) to address the problems. We first use $\mathcal{O}(d)$ Givens rotations to accomplish arbitrary orthogonal transformation in $SO(d)$ with provable equivalence, reducing parameter complexity from $\mathcal{O}(d^2)$ to $\mathcal{O}(d)$. Then we introduce flexible norm and relative angular adjustments under soft orthogonality regularization to enhance the adaptation capability of downstream semantic deviations. Extensive experiments on various tasks and pretrained models validate the effectiveness of our methods.

The stochastic proximal gradient method is a powerful generalization of the widely used stochastic gradient descent (SGD) method and has found numerous applications in Machine Learning. However, it is notoriously known that this method fails to converge in non-convex settings where the stochastic noise is significant (i.e. when only small or bounded batch sizes are used). In this paper, we focus on the stochastic proximal gradient method with Polyak momentum. We prove this method attains an optimal convergence rate for non-convex composite optimization problems, regardless of batch size. Additionally, we rigorously analyze the variance reduction effect of the Polyak momentum in the composite optimization setting and we show the method also converges when the proximal step can only be solved inexactly. Finally, we provide numerical experiments to validate our theoretical results.

Text-to-3D generation has achieved significant success by incorporating powerful 2D diffusion models, but insufficient 3D prior knowledge also leads to the inconsistency of 3D geometry. Recently, since large-scale multi-view datasets have been released, fine-tuning the diffusion model on the multi-view datasets becomes a mainstream to solve the 3D inconsistency problem. However, it has confronted with fundamental difficulties regarding the limited quality and diversity of 3D data, compared with 2D data. To sidestep these trade-offs, we explore a retrieval-augmented approach tailored for score distillation, dubbed ReDream. We postulate that both expressiveness of 2D diffusion models and geometric consistency of 3D assets can be fully leveraged by employing the semantically relevant assets directly within the optimization process. To this end, we introduce novel framework for retrieval-based quality enhancement in text-to-3D generation. We leverage the retrieved asset to incorporate its geometric prior in the variational objective and adapt the diffusion model's 2D prior toward view consistency, achieving drastic improvements in both geometry and fidelity of generated scenes. We conduct extensive experiments to demonstrate that ReDream exhibits superior quality with increased geometric consistency. Project page is available at https://ku-cvlab.github.io/ReDream/.

Soft pseudo-labels, generated by the softmax predictions of the trained networks, offer a probabilistic rather than binary form, and have been shown to improve the performance of deep neural networks in supervised learning. Most previous methods adopt classification loss to train a classifier as the soft-pseudo-label generator and fail to fully exploit their potential due to the misalignment with the target of soft-pseudo-label generation, aimed at capturing the knowledge in the data rather than making definitive classifications. Nevertheless, manually designing an effective objective function for a soft-pseudo-label generator is challenging, primarily because datasets typically lack ground-truth soft labels, complicating the evaluation of the soft pseudo-label accuracy. To deal with this problem, we propose a novel framework that alternately trains the predictive model and the soft-pseudo-label generator guided by a meta-network-parameterized objective function. The parameters of the objective function are optimized based on the feedback from both the performance of the predictive model and the soft-pseudo-label generator in the learning task. Additionally, the framework offers versatility across different learning tasks by allowing direct modifications to the task loss. Experiments on the benchmark datasets validate the effectiveness of the proposed framework.

Predicting the binding sites of target proteins plays a fundamental role in drug discovery. Most existing deep-learning methods consider a protein as a 3D image by spatially clustering its atoms into voxels and then feed the voxelized protein into a 3D CNN for prediction. However, the CNN-based methods encounter several critical issues: 1) defective in representing irregular protein structures; 2) sensitive to rotations; 3) insufficient to characterize the protein surface; 4) unaware of protein size shift. To address the above issues, this work proposes EquiPocket, an E(3)-equivariant Graph Neural Network (GNN) for binding site prediction, which comprises three modules: the first one to extract local geometric information for each surface atom, the second one to model both the chemical and spatial structure of protein and the last one to capture the geometry of the surface via equivariant message passing over the surface atoms. We further propose a dense attention output layer to alleviate the effect incurred by variable protein size. Extensive experiments on several representative benchmarks demonstrate the superiority of our framework to the state-of-the-art methods.

We introduce a fine-grained framework for uncertainty quantification of predictive models under distributional shifts. This framework distinguishes the shift in covariate distributions from that in the conditional relationship between the outcome ($Y$) and the covariates ($X$). We propose to reweight the training samples to adjust for an identifiable shift in covariate distribution while protecting against the worst-case conditional distribution shift bounded in an $f$-divergence ball. Based on ideas from conformal inference and distributionally robust learning, we present an algorithm that outputs (approximately) valid and efficient prediction intervals in the presence of distributional shifts. As a use case, we apply the framework to sensitivity analysis of individual treatment effects with hidden confounding. The proposed methods are evaluated in simulations and four real data applications, demonstrating superior robustness and efficiency compared with existing benchmarks.

Despite the remarkable capabilities, Large Language Models (LLMs) face deployment challenges due to their extensive size. Pruning methods drop a subset of weights to accelerate, but many of them require retraining, which is prohibitively expensive and computationally demanding. Recently, post-training pruning approaches introduced novel metrics, enabling the pruning of LLMs without retraining. However, these metrics require the involvement of human experts and tedious trial and error. To efficiently identify superior pruning metrics, we develop an automatic framework for searching symbolic pruning metrics using genetic programming. In particular, we devise an elaborate search space encompassing the existing pruning metrics to discover the potential symbolic pruning metric. We propose an opposing operation simplification strategy to increase the diversity of the population. In this way, Pruner-Zero allows auto-generation of symbolic pruning metrics. Based on the searched results, we explore the correlation between pruning metrics and performance after pruning and summarize some principles. Extensive experiments on LLaMA and LLaMA-2 on language modeling and zero-shot tasks demonstrate that our Pruner-Zero obtains superior performance than SOTA post-training pruning methods. Code at: https://github.com/pprp/Pruner-Zero.

Multimodal pretraining is an effective strategy for the trinity of goals of representation learning in autonomous robots: $1)$ extracting both local and global task progressions; $2)$ enforcing temporal consistency of visual representation; $3)$ capturing trajectory-level language grounding. Most existing methods approach these via separate objectives, which often reach sub-optimal solutions. In this paper, we propose a universal unified objective that can simultaneously extract meaningful task progression information from image sequences and seamlessly align them with language instructions. We discover that via implicit preferences, where a visual trajectory inherently aligns better with its corresponding language instruction than mismatched pairs, the popular Bradley-Terry model can transform into representation learning through proper reward reparameterizations. The resulted framework, DecisionNCE, mirrors an InfoNCE-style objective but is distinctively tailored for decision-making tasks, providing an embodied representation learning framework that elegantly extracts both local and global task progression features, with temporal consistency enforced through implicit time contrastive learning, while ensuring trajectory-level instruction grounding via multimodal joint encoding. Evaluation on both simulated and real robots demonstrates that DecisionNCE effectively facilitates diverse downstream policy learning tasks, offering a versatile solution for unified representation and reward learning. Project Page: https://2toinf.github.io/DecisionNCE/

The advancement toward deeper graph neural networks is currently obscured by two inherent issues in message passing, *oversmoothing* and *oversquashing*. We identify the root cause of these issues as information loss due to *heterophily mixing* in aggregation, where messages of diverse category semantics are mixed. We propose a novel multi-track graph convolutional network to address oversmoothing and oversquashing effectively. Our basic idea is intuitive: if messages are separated and independently propagated according to their category semantics, heterophilic mixing can be prevented. Consequently, we present a novel multi-track message passing scheme capable of preventing heterophilic mixing, enhancing long-distance information flow, and improving separation condition. Empirical validations show that our model achieved state-of-the-art performance on several graph datasets and effectively tackled oversmoothing and oversquashing, setting a new benchmark of $86.4$% accuracy on Cora.