Offline Model-Based Optimization: Comprehensive Review

Offline optimization is a fundamental challenge in science and engineering, where the goal is to optimize black-box functions using only offline datasets. This setting is particularly relevant when querying the objective function is prohibitively expensive or infeasible, with applications spanning protein engineering, material discovery, neural architecture search, and beyond. The main difficulty lies in accurately estimating the objective landscape beyond the available data, where extrapolations are fraught with significant epistemic uncertainty. This uncertainty can lead to objective hacking(reward hacking), exploiting model inaccuracies in unseen regions, or other spurious optimizations that yield misleadingly high performance estimates outside the training distribution. Recent advances in model-based optimization(MBO) have harnessed the generalization capabilities of deep neural networks to develop offline-specific surrogate and generative models. Trained with carefully designed strategies, these models are more robust against out-of-distribution issues, facilitating the discovery of improved designs. Despite its growing impact in accelerating scientific discovery, the field lacks a comprehensive review. To bridge this gap, we present the first thorough review of offline MBO. We begin by formalizing the problem for both single-objective and multi-objective settings and by reviewing recent benchmarks and evaluation metrics. We then categorize existing approaches into two key areas: surrogate modeling, which emphasizes accurate function approximation in out-of-distribution regions, and generative modeling, which explores high-dimensional design spaces to identify high-performing designs. Finally, we examine the key challenges and propose promising directions for advancement in this rapidly evolving field including safe control of superintelligent systems.

Solving Bayesian inverse problems with diffusion priors and off-policy RL

This paper presents a practical application of Relative Trajectory Balance (RTB), a recently introduced off-policy reinforcement learning (RL) objective that can asymptotically solve Bayesian inverse problems optimally. We extend the original work by using RTB to train conditional diffusion model posteriors from pretrained unconditional priors for challenging linear and non-linear inverse problems in vision, and science. We use the objective alongside techniques such as off-policy backtracking exploration to improve training. Importantly, our results show that existing training-free diffusion posterior methods struggle to perform effective posterior inference in latent space due to inherent biases.

Contextual Speech Extraction: Leveraging Textual History as an Implicit Cue for Target Speech Extraction

In this paper, we investigate a novel approach for Target Speech Extraction (TSE), which relies solely on textual context to extract the target speech. We refer to this task as Contextual Speech Extraction (CSE). Unlike traditional TSE methods that rely on pre-recorded enrollment utterances, video of the target speaker's face, spatial information, or other explicit cues to identify the target stream, our proposed method requires only a few turns of previous dialogue (or monologue) history. This approach is naturally feasible in mobile messaging environments where voice recordings are typically preceded by textual dialogue that can be leveraged implicitly. We present three CSE models and analyze their performances on three datasets. Through our experiments, we demonstrate that even when the model relies purely on dialogue history, it can achieve over 90 % accuracy in identifying the correct target stream with only two previous dialogue turns. Furthermore, we show that by leveraging both textual context and enrollment utterances as cues during training, we further enhance our model's flexibility and effectiveness, allowing us to use either cue during inference, or combine both for improved performance. Samples and code available on https://miraodasilva.github.io/cse-project-page .

Diagnostic-free onboard battery health assessment

Diverse usage patterns induce complex and variable aging behaviors in lithium-ion batteries, complicating accurate health diagnosis and prognosis. Separate diagnostic cycles are often used to untangle the battery's current state of health from prior complex aging patterns. However, these same diagnostic cycles alter the battery's degradation trajectory, are time-intensive, and cannot be practically performed in onboard applications. In this work, we leverage portions of operational measurements in combination with an interpretable machine learning model to enable rapid, onboard battery health diagnostics and prognostics without offline diagnostic testing and the requirement of historical data. We integrate mechanistic constraints within an encoder-decoder architecture to extract electrode states in a physically interpretable latent space and enable improved reconstruction of the degradation path. The health diagnosis model framework can be flexibly applied across diverse application interests with slight fine-tuning. We demonstrate the versatility of this model framework by applying it to three battery-cycling datasets consisting of 422 cells under different operating conditions, highlighting the utility of an interpretable diagnostic-free, onboard battery diagnosis and prognosis model.

Adaptive Audio-Visual Speech Recognition via Matryoshka-Based Multimodal LLMs

Audio-Visual Speech Recognition (AVSR) leverages both audio and visual modalities to enhance speech recognition robustness, particularly in noisy environments. Recent advancements in Large Language Models (LLMs) have demonstrated their effectiveness in speech recognition, including AVSR. However, due to the significant length of speech representations, direct integration with LLMs imposes substantial computational costs. Prior approaches address this by compressing speech representations before feeding them into LLMs. However, higher compression ratios often lead to performance degradation, necessitating a trade-off between computational efficiency and recognition accuracy. To address this challenge, we propose Llama-MTSK, the first Matryoshka-based Multimodal LLM for AVSR, which enables flexible adaptation of the audio-visual token allocation based on specific computational constraints while preserving high performance. Our approach, inspired by Matryoshka Representation Learning, encodes audio-visual representations at multiple granularities within a single model, eliminating the need to train separate models for different compression levels. Moreover, to efficiently fine-tune the LLM, we introduce three LoRA-based Matryoshka strategies using global and scale-specific LoRA modules. Extensive evaluations on the two largest AVSR datasets demonstrate that Llama-MTSK achieves state-of-the-art results, matching or surpassing models trained independently at fixed compression levels.

Zero-AVSR: Zero-Shot Audio-Visual Speech Recognition with LLMs by Learning Language-Agnostic Speech Representations

We explore a novel zero-shot Audio-Visual Speech Recognition (AVSR) framework, dubbed Zero-AVSR, which enables speech recognition in target languages without requiring any audio-visual speech data in those languages. Specifically, we introduce the Audio-Visual Speech Romanizer (AV-Romanizer), which learns language-agnostic speech representations by predicting Roman text. Then, by leveraging the strong multilingual modeling capabilities of Large Language Models (LLMs), we propose converting the predicted Roman text into language-specific graphemes, forming the proposed Cascaded Zero-AVSR. Taking it a step further, we explore a unified Zero-AVSR approach by directly integrating the audio-visual speech representations encoded by the AV-Romanizer into the LLM. This is achieved through finetuning the adapter and the LLM using our proposed multi-task learning scheme. To capture the wide spectrum of phonetic and linguistic diversity, we also introduce a Multilingual Audio-Visual Romanized Corpus (MARC) consisting of 2,916 hours of audio-visual speech data across 82 languages, along with transcriptions in both language-specific graphemes and Roman text. Extensive analysis and experiments confirm that the proposed Zero-AVSR framework has the potential to expand language support beyond the languages seen during the training of the AV-Romanizer.

Outsourced diffusion sampling: Efficient posterior inference in latent spaces of generative models

Any well-behaved generative model over a variable $\mathbf{x}$ can be expressed as a deterministic transformation of an exogenous ('outsourced') Gaussian noise variable $\mathbf{z}$: $\mathbf{x}=f_\theta(\mathbf{z})$. In such a model (e.g., a VAE, GAN, or continuous-time flow-based model), sampling of the target variable $\mathbf{x} \sim p_\theta(\mathbf{x})$ is straightforward, but sampling from a posterior distribution of the form $p(\mathbf{x}\mid\mathbf{y}) \propto p_\theta(\mathbf{x})r(\mathbf{x},\mathbf{y})$, where $r$ is a constraint function depending on an auxiliary variable $\mathbf{y}$, is generally intractable. We propose to amortize the cost of sampling from such posterior distributions with diffusion models that sample a distribution in the noise space ($\mathbf{z}$). These diffusion samplers are trained by reinforcement learning algorithms to enforce that the transformed samples $f_\theta(\mathbf{z})$ are distributed according to the posterior in the data space ($\mathbf{x}$). For many models and constraints of interest, the posterior in the noise space is smoother than the posterior in the data space, making it more amenable to such amortized inference. Our method enables conditional sampling under unconditional GAN, (H)VAE, and flow-based priors, comparing favorably both with current amortized and non-amortized inference methods. We demonstrate the proposed outsourced diffusion sampling in several experiments with large pretrained prior models: conditional image generation, reinforcement learning with human feedback, and protein structure generation.

DLinear-based Prediction of Remaining Useful Life of Lithium-Ion Batteries: Feature Engineering through Explainable Artificial Intelligence

Accurate prediction of the Remaining Useful Life (RUL) of lithium-ion batteries is essential for ensuring safety, reducing maintenance costs, and optimizing usage. However, predicting RUL is challenging due to the nonlinear characteristics of the degradation caused by complex chemical reactions. Machine learning allows precise predictions by learning the latent functions of degradation relationships based on cycling behavior. This study introduces an accurate RUL prediction approach based on feature engineering and DLinear, applied to the dataset from NASA's Prognostics Center of Excellence. Among the 20 features generated from current, voltage, temperature, and time provided in this dataset, key features contributing to degradation are selected using Pearson correlation coefficient and Shapley values. Shapley value-based feature selection effectively reflects cell-to-cell variability, showing similar importance rankings across all cells. The DLinear-based RUL prediction using key features efficiently captures the time-series trend, demonstrating significantly better performance compared to Long Short-Term Memory and Transformer models.

Generative Flows on Synthetic Pathway for Drug Design

Generative models in drug discovery have recently gained attention as efficient alternatives to brute-force virtual screening. However, most existing models do not account for synthesizability, limiting their practical use in real-world scenarios. In this paper, we propose RxnFlow, which sequentially assembles molecules using predefined molecular building blocks and chemical reaction templates to constrain the synthetic chemical pathway. We then train on this sequential generating process with the objective of generative flow networks (GFlowNets) to generate both highly rewarded and diverse molecules. To mitigate the large action space of synthetic pathways in GFlowNets, we implement a novel action space subsampling method. This enables RxnFlow to learn generative flows over extensive action spaces comprising combinations of 1.2 million building blocks and 71 reaction templates without significant computational overhead. Additionally, RxnFlow can employ modified or expanded action spaces for generation without retraining, allowing for the introduction of additional objectives or the incorporation of newly discovered building blocks. We experimentally demonstrate that RxnFlow outperforms existing reaction-based and fragment-based models in pocket-specific optimization across various target pockets. Furthermore, RxnFlow achieves state-of-the-art performance on CrossDocked2020 for pocket-conditional generation, with an average Vina score of -8.85kcal/mol and 34.8% synthesizability.

Improved Off-policy Reinforcement Learning in Biological Sequence Design

Designing biological sequences with desired properties is a significant challenge due to the combinatorially vast search space and the high cost of evaluating each candidate sequence. To address these challenges, reinforcement learning (RL) methods, such as GFlowNets, utilize proxy models for rapid reward evaluation and annotated data for policy training. Although these approaches have shown promise in generating diverse and novel sequences, the limited training data relative to the vast search space often leads to the misspecification of proxy for out-of-distribution inputs. We introduce $\delta$-Conservative Search, a novel off-policy search method for training GFlowNets designed to improve robustness against proxy misspecification. The key idea is to incorporate conservativeness, controlled by parameter $\delta$, to constrain the search to reliable regions. Specifically, we inject noise into high-score offline sequences by randomly masking tokens with a Bernoulli distribution of parameter $\delta$ and then denoise masked tokens using the GFlowNet policy. Additionally, $\delta$ is adaptively adjusted based on the uncertainty of the proxy model for each data point. This enables the reflection of proxy uncertainty to determine the level of conservativeness. Experimental results demonstrate that our method consistently outperforms existing machine learning methods in discovering high-score sequences across diverse tasks-including DNA, RNA, protein, and peptide design-especially in large-scale scenarios.