Leveraging Data Mining, Active Learning, and Domain Adaptation in a Multi-Stage, Machine Learning-Driven Approach for the Efficient Discovery of Advanced Acidic Oxygen Evolution Electrocatalysts

Developing advanced catalysts for acidic oxygen evolution reaction (OER) is crucial for sustainable hydrogen production. This study introduces a novel, multi-stage machine learning (ML) approach to streamline the discovery and optimization of complex multi-metallic catalysts. Our method integrates data mining, active learning, and domain adaptation throughout the materials discovery process. Unlike traditional trial-and-error methods, this approach systematically narrows the exploration space using domain knowledge with minimized reliance on subjective intuition. Then the active learning module efficiently refines element composition and synthesis conditions through iterative experimental feedback. The process culminated in the discovery of a promising Ru-Mn-Ca-Pr oxide catalyst. Our workflow also enhances theoretical simulations with domain adaptation strategy, providing deeper mechanistic insights aligned with experimental findings. By leveraging diverse data sources and multiple ML strategies, we establish an efficient pathway for electrocatalyst discovery and optimization. This comprehensive, data-driven approach represents a paradigm shift and potentially new benchmark in electrocatalysts research.

Advancing Cross-domain Discriminability in Continual Learning of Vison-Language Models

Continual learning (CL) with Vision-Language Models (VLMs) has overcome the constraints of traditional CL, which only focuses on previously encountered classes. During the CL of VLMs, we need not only to prevent the catastrophic forgetting on incrementally learned knowledge but also to preserve the zero-shot ability of VLMs. However, existing methods require additional reference datasets to maintain such zero-shot ability and rely on domain-identity hints to classify images across different domains. In this study, we propose Regression-based Analytic Incremental Learning (RAIL), which utilizes a recursive ridge regression-based adapter to learn from a sequence of domains in a non-forgetting manner and decouple the cross-domain correlations by projecting features to a higher-dimensional space. Cooperating with a training-free fusion module, RAIL absolutely preserves the VLM's zero-shot ability on unseen domains without any reference data. Additionally, we introduce Cross-domain Task-Agnostic Incremental Learning (X-TAIL) setting. In this setting, a CL learner is required to incrementally learn from multiple domains and classify test images from both seen and unseen domains without any domain-identity hint. We theoretically prove RAIL's absolute memorization on incrementally learned domains. Experiment results affirm RAIL's state-of-the-art performance in both X-TAIL and existing Multi-domain Task-Incremental Learning settings. The code will be released upon acceptance.

MEReQ: Max-Ent Residual-Q Inverse RL for Sample-Efficient Alignment from Intervention

Aligning robot behavior with human preferences is crucial for deploying embodied AI agents in human-centered environments. A promising solution is interactive imitation learning from human intervention, where a human expert observes the policy's execution and provides interventions as feedback. However, existing methods often fail to utilize the prior policy efficiently to facilitate learning, thus hindering sample efficiency. In this work, we introduce MEReQ (Maximum-Entropy Residual-Q Inverse Reinforcement Learning), designed for sample-efficient alignment from human intervention. Instead of inferring the complete human behavior characteristics, MEReQ infers a residual reward function that captures the discrepancy between the human expert's and the prior policy's underlying reward functions. It then employs Residual Q-Learning (RQL) to align the policy with human preferences using this residual reward function. Extensive evaluations on simulated and real-world tasks demonstrate that MEReQ achieves sample-efficient policy alignment from human intervention.

On Softmax Direct Preference Optimization for Recommendation

Recommender systems aim to predict personalized rankings based on user preference data. With the rise of Language Models (LMs), LM-based recommenders have been widely explored due to their extensive world knowledge and powerful reasoning abilities. Most of the LM-based recommenders convert historical interactions into language prompts, pairing with a positive item as the target response and fine-tuning LM with a language modeling loss. However, the current objective fails to fully leverage preference data and is not optimized for personalized ranking tasks, which hinders the performance of LM-based recommenders. Inspired by the current advancement of Direct Preference Optimization (DPO) in human preference alignment and the success of softmax loss in recommendations, we propose Softmax-DPO (S-DPO) to instill ranking information into the LM to help LM-based recommenders distinguish preferred items from negatives, rather than solely focusing on positives. Specifically, we incorporate multiple negatives in user preference data and devise an alternative version of DPO loss tailored for LM-based recommenders, connected to softmax sampling strategies. Theoretically, we bridge S-DPO with the softmax loss over negative sampling and find that it has a side effect of mining hard negatives, which assures its exceptional capabilities in recommendation tasks. Empirically, extensive experiments conducted on three real-world datasets demonstrate the superiority of S-DPO to effectively model user preference and further boost recommendation performance while mitigating the data likelihood decline issue of DPO. Our codes are available at https://github.com/chenyuxin1999/S-DPO.

No-Regret Learning of Nash Equilibrium for Black-Box Games via Gaussian Processes

This paper investigates the challenge of learning in black-box games, where the underlying utility function is unknown to any of the agents. While there is an extensive body of literature on the theoretical analysis of algorithms for computing the Nash equilibrium with complete information about the game, studies on Nash equilibrium in black-box games are less common. In this paper, we focus on learning the Nash equilibrium when the only available information about an agent's payoff comes in the form of empirical queries. We provide a no-regret learning algorithm that utilizes Gaussian processes to identify the equilibrium in such games. Our approach not only ensures a theoretical convergence rate but also demonstrates effectiveness across a variety collection of games through experimental validation.

Horizon-Free Regret for Linear Markov Decision Processes

A recent line of works showed regret bounds in reinforcement learning (RL) can be (nearly) independent of planning horizon, a.k.a.~the horizon-free bounds. However, these regret bounds only apply to settings where a polynomial dependency on the size of transition model is allowed, such as tabular Markov Decision Process (MDP) and linear mixture MDP. We give the first horizon-free bound for the popular linear MDP setting where the size of the transition model can be exponentially large or even uncountable. In contrast to prior works which explicitly estimate the transition model and compute the inhomogeneous value functions at different time steps, we directly estimate the value functions and confidence sets. We obtain the horizon-free bound by: (1) maintaining multiple weighted least square estimators for the value functions; and (2) a structural lemma which shows the maximal total variation of the inhomogeneous value functions is bounded by a polynomial factor of the feature dimension.

Wukong: Towards a Scaling Law for Large-Scale Recommendation

Scaling laws play an instrumental role in the sustainable improvement in model quality. Unfortunately, recommendation models to date do not exhibit such laws similar to those observed in the domain of large language models, due to the inefficiencies of their upscaling mechanisms. This limitation poses significant challenges in adapting these models to increasingly more complex real-world datasets. In this paper, we propose an effective network architecture based purely on stacked factorization machines, and a synergistic upscaling strategy, collectively dubbed Wukong, to establish a scaling law in the domain of recommendation. Wukong's unique design makes it possible to capture diverse, any-order of interactions simply through taller and wider layers. We conducted extensive evaluations on six public datasets, and our results demonstrate that Wukong consistently outperforms state-of-the-art models quality-wise. Further, we assessed Wukong's scalability on an internal, large-scale dataset. The results show that Wukong retains its superiority in quality over state-of-the-art models, while holding the scaling law across two orders of magnitude in model complexity, extending beyond 100 Gflop or equivalently up to Large Language Model (GPT-3) training compute scale, where prior arts fall short.

Disaggregated Multi-Tower: Topology-aware Modeling Technique for Efficient Large-Scale Recommendation

We study a mismatch between the deep learning recommendation models' flat architecture, common distributed training paradigm and hierarchical data center topology. To address the associated inefficiencies, we propose Disaggregated Multi-Tower (DMT), a modeling technique that consists of (1) Semantic-preserving Tower Transform (SPTT), a novel training paradigm that decomposes the monolithic global embedding lookup process into disjoint towers to exploit data center locality; (2) Tower Module (TM), a synergistic dense component attached to each tower to reduce model complexity and communication volume through hierarchical feature interaction; and (3) Tower Partitioner (TP), a feature partitioner to systematically create towers with meaningful feature interactions and load balanced assignments to preserve model quality and training throughput via learned embeddings. We show that DMT can achieve up to 1.9x speedup compared to the state-of-the-art baselines without losing accuracy across multiple generations of hardware at large data center scales.

Accelerating Convergence of Score-Based Diffusion Models, Provably

Score-based diffusion models, while achieving remarkable empirical performance, often suffer from low sampling speed, due to extensive function evaluations needed during the sampling phase. Despite a flurry of recent activities towards speeding up diffusion generative modeling in practice, theoretical underpinnings for acceleration techniques remain severely limited. In this paper, we design novel training-free algorithms to accelerate popular deterministic (i.e., DDIM) and stochastic (i.e., DDPM) samplers. Our accelerated deterministic sampler converges at a rate $O(1/{T}^2)$ with $T$ the number of steps, improving upon the $O(1/T)$ rate for the DDIM sampler; and our accelerated stochastic sampler converges at a rate $O(1/T)$, outperforming the rate $O(1/\sqrt{T})$ for the DDPM sampler. The design of our algorithms leverages insights from higher-order approximation, and shares similar intuitions as popular high-order ODE solvers like the DPM-Solver-2. Our theory accommodates $\ell_2$-accurate score estimates, and does not require log-concavity or smoothness on the target distribution.

Direct Acquisition Optimization for Low-Budget Active Learning

Active Learning (AL) has gained prominence in integrating data-intensive machine learning (ML) models into domains with limited labeled data. However, its effectiveness diminishes significantly when the labeling budget is low. In this paper, we first empirically observe the performance degradation of existing AL algorithms in the low-budget settings, and then introduce Direct Acquisition Optimization (DAO), a novel AL algorithm that optimizes sample selections based on expected true loss reduction. Specifically, DAO utilizes influence functions to update model parameters and incorporates an additional acquisition strategy to mitigate bias in loss estimation. This approach facilitates a more accurate estimation of the overall error reduction, without extensive computations or reliance on labeled data. Experiments demonstrate DAO's effectiveness in low budget settings, outperforming state-of-the-arts approaches across seven benchmarks.