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Mar 17

Ensembling Portfolio Strategies for Long-Term Investments: A Distribution-Free Preference Framework for Decision-Making and Algorithms

This paper investigates the problem of ensembling multiple strategies for sequential portfolios to outperform individual strategies in terms of long-term wealth. Due to the uncertainty of strategies' performances in the future market, which are often based on specific models and statistical assumptions, investors often mitigate risk and enhance robustness by combining multiple strategies, akin to common approaches in collective learning prediction. However, the absence of a distribution-free and consistent preference framework complicates decisions of combination due to the ambiguous objective. To address this gap, we introduce a novel framework for decision-making in combining strategies, irrespective of market conditions, by establishing the investor's preference between decisions and then forming a clear objective. Through this framework, we propose a combinatorial strategy construction, free from statistical assumptions, for any scale of component strategies, even infinite, such that it meets the determined criterion. Finally, we test the proposed strategy along with its accelerated variant and some other multi-strategies. The numerical experiments show results in favor of the proposed strategies, albeit with small tradeoffs in their Sharpe ratios, in which their cumulative wealths eventually exceed those of the best component strategies while the accelerated strategy significantly improves performance.

  • 1 authors
·
Jun 5, 2024

Multi-Objective GFlowNets

In many applications of machine learning, like drug discovery and material design, the goal is to generate candidates that simultaneously maximize a set of objectives. As these objectives are often conflicting, there is no single candidate that simultaneously maximizes all objectives, but rather a set of Pareto-optimal candidates where one objective cannot be improved without worsening another. Moreover, in practice, these objectives are often under-specified, making the diversity of candidates a key consideration. The existing multi-objective optimization methods focus predominantly on covering the Pareto front, failing to capture diversity in the space of candidates. Motivated by the success of GFlowNets for generation of diverse candidates in a single objective setting, in this paper we consider Multi-Objective GFlowNets (MOGFNs). MOGFNs consist of a novel Conditional GFlowNet which models a family of single-objective sub-problems derived by decomposing the multi-objective optimization problem. Our work is the first to empirically demonstrate conditional GFlowNets. Through a series of experiments on synthetic and benchmark tasks, we empirically demonstrate that MOGFNs outperform existing methods in terms of Hypervolume, R2-distance and candidate diversity. We also demonstrate the effectiveness of MOGFNs over existing methods in active learning settings. Finally, we supplement our empirical results with a careful analysis of each component of MOGFNs.

  • 7 authors
·
Oct 23, 2022

Multiobjective Optimization of Non-Smooth PDE-Constrained Problems

Multiobjective optimization plays an increasingly important role in modern applications, where several criteria are often of equal importance. The task in multiobjective optimization and multiobjective optimal control is therefore to compute the set of optimal compromises (the Pareto set) between the conflicting objectives. The advances in algorithms and the increasing interest in Pareto-optimal solutions have led to a wide range of new applications related to optimal and feedback control - potentially with non-smoothness both on the level of the objectives or in the system dynamics. This results in new challenges such as dealing with expensive models (e.g., governed by partial differential equations (PDEs)) and developing dedicated algorithms handling the non-smoothness. Since in contrast to single-objective optimization, the Pareto set generally consists of an infinite number of solutions, the computational effort can quickly become challenging, which is particularly problematic when the objectives are costly to evaluate or when a solution has to be presented very quickly. This article gives an overview of recent developments in the field of multiobjective optimization of non-smooth PDE-constrained problems. In particular we report on the advances achieved within Project 2 "Multiobjective Optimization of Non-Smooth PDE-Constrained Problems - Switches, State Constraints and Model Order Reduction" of the DFG Priority Programm 1962 "Non-smooth and Complementarity-based Distributed Parameter Systems: Simulation and Hierarchical Optimization".

  • 7 authors
·
Aug 2, 2023

Improving Pareto Set Learning for Expensive Multi-objective Optimization via Stein Variational Hypernetworks

Expensive multi-objective optimization problems (EMOPs) are common in real-world scenarios where evaluating objective functions is costly and involves extensive computations or physical experiments. Current Pareto set learning methods for such problems often rely on surrogate models like Gaussian processes to approximate the objective functions. These surrogate models can become fragmented, resulting in numerous small uncertain regions between explored solutions. When using acquisition functions such as the Lower Confidence Bound (LCB), these uncertain regions can turn into pseudo-local optima, complicating the search for globally optimal solutions. To address these challenges, we propose a novel approach called SVH-PSL, which integrates Stein Variational Gradient Descent (SVGD) with Hypernetworks for efficient Pareto set learning. Our method addresses the issues of fragmented surrogate models and pseudo-local optima by collectively moving particles in a manner that smooths out the solution space. The particles interact with each other through a kernel function, which helps maintain diversity and encourages the exploration of underexplored regions. This kernel-based interaction prevents particles from clustering around pseudo-local optima and promotes convergence towards globally optimal solutions. Our approach aims to establish robust relationships between trade-off reference vectors and their corresponding true Pareto solutions, overcoming the limitations of existing methods. Through extensive experiments across both synthetic and real-world MOO benchmarks, we demonstrate that SVH-PSL significantly improves the quality of the learned Pareto set, offering a promising solution for expensive multi-objective optimization problems.

  • 5 authors
·
Dec 23, 2024

A Deep Reinforcement Learning Framework for Dynamic Portfolio Optimization: Evidence from China's Stock Market

Artificial intelligence is transforming financial investment decision-making frameworks, with deep reinforcement learning demonstrating substantial potential in robo-advisory applications. This paper addresses the limitations of traditional portfolio optimization methods in dynamic asset weight adjustment through the development of a deep reinforcement learning-based dynamic optimization model grounded in practical trading processes. The research advances two key innovations: first, the introduction of a novel Sharpe ratio reward function engineered for Actor-Critic deep reinforcement learning algorithms, which ensures stable convergence during training while consistently achieving positive average Sharpe ratios; second, the development of an innovative comprehensive approach to portfolio optimization utilizing deep reinforcement learning, which significantly enhances model optimization capability through the integration of random sampling strategies during training with image-based deep neural network architectures for multi-dimensional financial time series data processing, average Sharpe ratio reward functions, and deep reinforcement learning algorithms. The empirical analysis validates the model using randomly selected constituent stocks from the CSI 300 Index, benchmarking against established financial econometric optimization models. Backtesting results demonstrate the model's efficacy in optimizing portfolio allocation and mitigating investment risk, yielding superior comprehensive performance metrics.

  • 3 authors
·
Dec 24, 2024

Advancing Investment Frontiers: Industry-grade Deep Reinforcement Learning for Portfolio Optimization

This research paper delves into the application of Deep Reinforcement Learning (DRL) in asset-class agnostic portfolio optimization, integrating industry-grade methodologies with quantitative finance. At the heart of this integration is our robust framework that not only merges advanced DRL algorithms with modern computational techniques but also emphasizes stringent statistical analysis, software engineering and regulatory compliance. To the best of our knowledge, this is the first study integrating financial Reinforcement Learning with sim-to-real methodologies from robotics and mathematical physics, thus enriching our frameworks and arguments with this unique perspective. Our research culminates with the introduction of AlphaOptimizerNet, a proprietary Reinforcement Learning agent (and corresponding library). Developed from a synthesis of state-of-the-art (SOTA) literature and our unique interdisciplinary methodology, AlphaOptimizerNet demonstrates encouraging risk-return optimization across various asset classes with realistic constraints. These preliminary results underscore the practical efficacy of our frameworks. As the finance sector increasingly gravitates towards advanced algorithmic solutions, our study bridges theoretical advancements with real-world applicability, offering a template for ensuring safety and robust standards in this technologically driven future.

  • 2 authors
·
Feb 27, 2024

C-MORL: Multi-Objective Reinforcement Learning through Efficient Discovery of Pareto Front

Multi-objective reinforcement learning (MORL) excels at handling rapidly changing preferences in tasks that involve multiple criteria, even for unseen preferences. However, previous dominating MORL methods typically generate a fixed policy set or preference-conditioned policy through multiple training iterations exclusively for sampled preference vectors, and cannot ensure the efficient discovery of the Pareto front. Furthermore, integrating preferences into the input of policy or value functions presents scalability challenges, in particular as the dimension of the state and preference space grow, which can complicate the learning process and hinder the algorithm's performance on more complex tasks. To address these issues, we propose a two-stage Pareto front discovery algorithm called Constrained MORL (C-MORL), which serves as a seamless bridge between constrained policy optimization and MORL. Concretely, a set of policies is trained in parallel in the initialization stage, with each optimized towards its individual preference over the multiple objectives. Then, to fill the remaining vacancies in the Pareto front, the constrained optimization steps are employed to maximize one objective while constraining the other objectives to exceed a predefined threshold. Empirically, compared to recent advancements in MORL methods, our algorithm achieves more consistent and superior performances in terms of hypervolume, expected utility, and sparsity on both discrete and continuous control tasks, especially with numerous objectives (up to nine objectives in our experiments).

  • 7 authors
·
Oct 3, 2024

Simultaneous Multi-objective Alignment Across Verifiable and Non-verifiable Rewards

Aligning large language models to human preferences is inherently multidimensional, yet most pipelines collapse heterogeneous signals into a single optimizeable objective. We seek to answer what it would take to simultaneously align a model across various domains spanning those with: verifiable rewards (mathematical accuracy), non-verifiable subjective preferences (human values), and complex interactive scenarios (multi-turn AI tutoring dialogues). Such multi-objective reinforcement learning setups are often plagued by the individual objectives being at odds with each other, resulting in inefficient training and little user control during inference. We propose a unified framework that: (i) standardizes {process reward model} (PRM) training across both verifiable and non-verifiable settings to better supervise models' chain-of-thought reasoning; (ii) performs {multi-objective alignment} by training the LLM with our Multi-Action-Head DPO (MAH-DPO) and a vectorized reward where the dimensions of the vector correspond to the various objectives instead of a single scalar; and (iii) demonstrates how such a system provides fine-grained inference-time user control. Experiments across math reasoning, value alignment, and multi-turn dialogue show that our framework improves performance across multiple objectives simultaneously, while minimizing cross-objective trade-offs and enabling flexible inference time user control. The code can be found at https://github.com/pearls-lab/multiobj-align.

  • 4 authors
·
Oct 1, 2025

Pareto Multi-Objective Alignment for Language Models

Large language models (LLMs) are increasingly deployed in real-world applications that require careful balancing of multiple, often conflicting, objectives, such as informativeness versus conciseness, or helpfulness versus creativity. However, current alignment methods, primarily based on RLHF, optimize LLMs toward a single reward function, resulting in rigid behavior that fails to capture the complexity and diversity of human preferences. This limitation hinders the adaptability of LLMs to practical scenarios, making multi-objective alignment (MOA) a critical yet underexplored area. To bridge this gap, we propose Pareto Multi-Objective Alignment (PAMA), a principled and computationally efficient algorithm designed explicitly for MOA in LLMs. In contrast to computationally prohibitive multi-objective optimization (MOO) methods, PAMA transforms multi-objective RLHF into a convex optimization with a closed-form solution, significantly enhancing scalability. Traditional MOO approaches suffer from prohibitive O(n^2*d) complexity, where d represents the number of model parameters, typically in the billions for LLMs, rendering direct optimization infeasible. PAMA reduces this complexity to O(n) where n is the number of objectives, enabling optimization to be completed within milliseconds. We provide theoretical guarantees that PAMA converges to a Pareto stationary point, where no objective can be improved without degrading at least one other. Extensive experiments across language models ranging from 125M to 7B parameters demonstrate PAMA's robust and effective MOA capabilities, aligning with its theoretical advantages. PAMA provides a highly efficient solution to the MOA problem that was previously considered intractable, offering a practical and theoretically grounded approach to aligning LLMs with diverse human values, paving the way for versatile and adaptable real-world AI deployments.

  • 2 authors
·
Aug 11, 2025

Multi-fidelity Bayesian Optimization in Engineering Design

Resided at the intersection of multi-fidelity optimization (MFO) and Bayesian optimization (BO), MF BO has found a niche in solving expensive engineering design optimization problems, thanks to its advantages in incorporating physical and mathematical understandings of the problems, saving resources, addressing exploitation-exploration trade-off, considering uncertainty, and processing parallel computing. The increasing number of works dedicated to MF BO suggests the need for a comprehensive review of this advanced optimization technique. In this paper, we survey recent developments of two essential ingredients of MF BO: Gaussian process (GP) based MF surrogates and acquisition functions. We first categorize the existing MF modeling methods and MFO strategies to locate MF BO in a large family of surrogate-based optimization and MFO algorithms. We then exploit the common properties shared between the methods from each ingredient of MF BO to describe important GP-based MF surrogate models and review various acquisition functions. By doing so, we expect to provide a structured understanding of MF BO. Finally, we attempt to reveal important aspects that require further research for applications of MF BO in solving intricate yet important design optimization problems, including constrained optimization, high-dimensional optimization, optimization under uncertainty, and multi-objective optimization.

  • 2 authors
·
Nov 21, 2023

Optimizing Return Distributions with Distributional Dynamic Programming

We introduce distributional dynamic programming (DP) methods for optimizing statistical functionals of the return distribution, with standard reinforcement learning as a special case. Previous distributional DP methods could optimize the same class of expected utilities as classic DP. To go beyond expected utilities, we combine distributional DP with stock augmentation, a technique previously introduced for classic DP in the context of risk-sensitive RL, where the MDP state is augmented with a statistic of the rewards obtained so far (since the first time step). We find that a number of recently studied problems can be formulated as stock-augmented return distribution optimization, and we show that we can use distributional DP to solve them. We analyze distributional value and policy iteration, with bounds and a study of what objectives these distributional DP methods can or cannot optimize. We describe a number of applications outlining how to use distributional DP to solve different stock-augmented return distribution optimization problems, for example maximizing conditional value-at-risk, and homeostatic regulation. To highlight the practical potential of stock-augmented return distribution optimization and distributional DP, we combine the core ideas of distributional value iteration with the deep RL agent DQN, and empirically evaluate it for solving instances of the applications discussed.

  • 9 authors
·
Jan 22, 2025

Learning to Optimize Multi-Objective Alignment Through Dynamic Reward Weighting

Prior works in multi-objective reinforcement learning typically use linear reward scalarization with fixed weights, which provably fail to capture non-convex Pareto fronts and thus yield suboptimal results. This limitation becomes especially critical in online preference alignment for large language models. Here, stochastic trajectories generated by parameterized policies create highly non-linear and non-convex mappings from parameters to objectives that no single static weighting scheme can find optimal trade-offs. We address this limitation by introducing dynamic reward weighting, which adaptively adjusts reward weights during the online reinforcement learning process. Unlike existing approaches that rely on fixed-weight interpolation, our dynamic weighting continuously balances and prioritizes objectives in training, facilitating effective exploration of Pareto fronts in objective space. We introduce two approaches of increasing sophistication and generalizability: (1) hypervolume-guided weight adaptation and (2) gradient-based weight optimization, offering a versatile toolkit for online multi-objective alignment. Our extensive experiments demonstrate their compatibility with commonly used online reinforcement learning algorithms (including GRPO, REINFORCE, and RLOO), effectiveness across multiple mathematical reasoning datasets, and applicability to different model families, consistently achieving Pareto dominant solutions with fewer training steps than fixed-weight linear scalarization baselines.

Order-Preserving GFlowNets

Generative Flow Networks (GFlowNets) have been introduced as a method to sample a diverse set of candidates with probabilities proportional to a given reward. However, GFlowNets can only be used with a predefined scalar reward, which can be either computationally expensive or not directly accessible, in the case of multi-objective optimization (MOO) tasks for example. Moreover, to prioritize identifying high-reward candidates, the conventional practice is to raise the reward to a higher exponent, the optimal choice of which may vary across different environments. To address these issues, we propose Order-Preserving GFlowNets (OP-GFNs), which sample with probabilities in proportion to a learned reward function that is consistent with a provided (partial) order on the candidates, thus eliminating the need for an explicit formulation of the reward function. We theoretically prove that the training process of OP-GFNs gradually sparsifies the learned reward landscape in single-objective maximization tasks. The sparsification concentrates on candidates of a higher hierarchy in the ordering, ensuring exploration at the beginning and exploitation towards the end of the training. We demonstrate OP-GFN's state-of-the-art performance in single-objective maximization (totally ordered) and multi-objective Pareto front approximation (partially ordered) tasks, including synthetic datasets, molecule generation, and neural architecture search.

  • 2 authors
·
Sep 30, 2023

Towards Assessing and Benchmarking Risk-Return Tradeoff of Off-Policy Evaluation

Off-Policy Evaluation (OPE) aims to assess the effectiveness of counterfactual policies using only offline logged data and is often used to identify the top-k promising policies for deployment in online A/B tests. Existing evaluation metrics for OPE estimators primarily focus on the "accuracy" of OPE or that of downstream policy selection, neglecting risk-return tradeoff in the subsequent online policy deployment. To address this issue, we draw inspiration from portfolio evaluation in finance and develop a new metric, called SharpeRatio@k, which measures the risk-return tradeoff of policy portfolios formed by an OPE estimator under varying online evaluation budgets (k). We validate our metric in two example scenarios, demonstrating its ability to effectively distinguish between low-risk and high-risk estimators and to accurately identify the most efficient one. Efficiency of an estimator is characterized by its capability to form the most advantageous policy portfolios, maximizing returns while minimizing risks during online deployment, a nuance that existing metrics typically overlook. To facilitate a quick, accurate, and consistent evaluation of OPE via SharpeRatio@k, we have also integrated this metric into an open-source software, SCOPE-RL (https://github.com/hakuhodo-technologies/scope-rl). Employing SharpeRatio@k and SCOPE-RL, we conduct comprehensive benchmarking experiments on various estimators and RL tasks, focusing on their risk-return tradeoff. These experiments offer several interesting directions and suggestions for future OPE research.

  • 6 authors
·
Nov 29, 2023

Beyond One-Preference-Fits-All Alignment: Multi-Objective Direct Preference Optimization

A single language model (LM), despite aligning well with an average labeler through reinforcement learning from human feedback (RLHF), may not universally suit diverse human preferences. Recent approaches therefore opt for customization by collecting multi-dimensional feedback and creating distinct reward models (RMs) for each dimension (e.g., helpfulness, harmlessness, or honesty). Different LMs can then be optimized for different preferences using multi-objective RLHF (MORLHF) with different reward weightings. Yet, RL fine-tuning is unstable and resource-heavy, especially for MORLHF with diverse and usually conflicting objectives. In this paper, we present Multi-Objective Direct Preference Optimization (MODPO), an RL-free algorithm that extends Direct Preference Optimization (DPO) for multiple alignment objectives with minimal overheads. Essentially, MODPO folds language modeling directly into reward modeling, training LMs as implicit collective reward models (cRMs) that combine all objectives with specific weightings. While theoretically guaranteed to produce the same optimal solutions as MORLHF, MODPO is practically more stable and computationally efficient. Empirical results from safety alignment and long-form question answering confirm that MODPO matches or outperforms existing methods, consistently producing a Pareto front of LMs that cater to diverse preferences with 3 times less computational resources compared to MORLHF.

  • 8 authors
·
Oct 5, 2023

It's Morphing Time: Unleashing the Potential of Multiple LLMs via Multi-objective Optimization

In this paper, we introduce a novel approach for addressing the multi-objective optimization problem in large language model merging via black-box multi-objective optimization algorithms. The goal of model merging is to combine multiple models, each excelling in different tasks, into a single model that outperforms any of the individual source models. However, model merging faces two significant challenges: First, existing methods rely heavily on human knowledge or intuition. Second, it's difficult to obtain the great model merging configuration in limited evaluations. To address these challenges, we formalize model merging as a multi-objective optimization problem and propose an automated optimization approach named MM-MO. This method leverages multi-objective optimization algorithms to autonomously search for optimal merging configurations across various tasks, alleviating the need for human intervention. In MM-MO, a weak-to-strong method is employed to enhance the acquisition function, allowing previously evaluated superior configurations to guide the search for new ones. Meanwhile, Fisher information is applied to screen these configurations, increasing the possibility of identifying high-quality merging configuration. Additionally, we designed a sparsity metric as an additional optimization objective to enhance the model's generalization performance across different tasks. We conducted comprehensive experiments with other mainstream model merging methods, demonstrating that the proposed MM-MO algorithm is competitive and effective in achieving high-quality model merging.

  • 8 authors
·
Jun 29, 2024

IBCL: Zero-shot Model Generation for Task Trade-offs in Continual Learning

Like generic multi-task learning, continual learning has the nature of multi-objective optimization, and therefore faces a trade-off between the performance of different tasks. That is, to optimize for the current task distribution, it may need to compromise performance on some previous tasks. This means that there exist multiple models that are Pareto-optimal at different times, each addressing a distinct task performance trade-off. Researchers have discussed how to train particular models to address specific trade-off preferences. However, existing algorithms require training overheads proportional to the number of preferences -- a large burden when there are multiple, possibly infinitely many, preferences. As a response, we propose Imprecise Bayesian Continual Learning (IBCL). Upon a new task, IBCL (1) updates a knowledge base in the form of a convex hull of model parameter distributions and (2) obtains particular models to address task trade-off preferences with zero-shot. That is, IBCL does not require any additional training overhead to generate preference-addressing models from its knowledge base. We show that models obtained by IBCL have guarantees in identifying the Pareto optimal parameters. Moreover, experiments on standard image classification and NLP tasks support this guarantee. Statistically, IBCL improves average per-task accuracy by at most 23% and peak per-task accuracy by at most 15% with respect to the baseline methods, with steadily near-zero or positive backward transfer. Most importantly, IBCL significantly reduces the training overhead from training 1 model per preference to at most 3 models for all preferences.

  • 4 authors
·
May 24, 2023

Hyperparameter Optimization for Multi-Objective Reinforcement Learning

Reinforcement learning (RL) has emerged as a powerful approach for tackling complex problems. The recent introduction of multi-objective reinforcement learning (MORL) has further expanded the scope of RL by enabling agents to make trade-offs among multiple objectives. This advancement not only has broadened the range of problems that can be tackled but also created numerous opportunities for exploration and advancement. Yet, the effectiveness of RL agents heavily relies on appropriately setting their hyperparameters. In practice, this task often proves to be challenging, leading to unsuccessful deployments of these techniques in various instances. Hence, prior research has explored hyperparameter optimization in RL to address this concern. This paper presents an initial investigation into the challenge of hyperparameter optimization specifically for MORL. We formalize the problem, highlight its distinctive challenges, and propose a systematic methodology to address it. The proposed methodology is applied to a well-known environment using a state-of-the-art MORL algorithm, and preliminary results are reported. Our findings indicate that the proposed methodology can effectively provide hyperparameter configurations that significantly enhance the performance of MORL agents. Furthermore, this study identifies various future research opportunities to further advance the field of hyperparameter optimization for MORL.

  • 4 authors
·
Oct 25, 2023

Multi-Objective Reinforcement Learning Based on Decomposition: A Taxonomy and Framework

Multi-objective reinforcement learning (MORL) extends traditional RL by seeking policies making different compromises among conflicting objectives. The recent surge of interest in MORL has led to diverse studies and solving methods, often drawing from existing knowledge in multi-objective optimization based on decomposition (MOO/D). Yet, a clear categorization based on both RL and MOO/D is lacking in the existing literature. Consequently, MORL researchers face difficulties when trying to classify contributions within a broader context due to the absence of a standardized taxonomy. To tackle such an issue, this paper introduces multi-objective reinforcement learning based on decomposition (MORL/D), a novel methodology bridging the literature of RL and MOO. A comprehensive taxonomy for MORL/D is presented, providing a structured foundation for categorizing existing and potential MORL works. The introduced taxonomy is then used to scrutinize MORL research, enhancing clarity and conciseness through well-defined categorization. Moreover, a flexible framework derived from the taxonomy is introduced. This framework accommodates diverse instantiations using tools from both RL and MOO/D. Its versatility is demonstrated by implementing it in different configurations and assessing it on contrasting benchmark problems. Results indicate MORL/D instantiations achieve comparable performance to current state-of-the-art approaches on the studied problems. By presenting the taxonomy and framework, this paper offers a comprehensive perspective and a unified vocabulary for MORL. This not only facilitates the identification of algorithmic contributions but also lays the groundwork for novel research avenues in MORL.

  • 3 authors
·
Nov 21, 2023

Reward-free Alignment for Conflicting Objectives

Direct alignment methods are increasingly used to align large language models (LLMs) with human preferences. However, many real-world alignment problems involve multiple conflicting objectives, where naive aggregation of preferences can lead to unstable training and poor trade-offs. In particular, weighted loss methods may fail to identify update directions that simultaneously improve all objectives, and existing multi-objective approaches often rely on explicit reward models, introducing additional complexity and distorting user-specified preferences. The contributions of this paper are two-fold. First, we propose a Reward-free Alignment framework for Conflicted Objectives (RACO) that directly leverages pairwise preference data and resolves gradient conflicts via a novel clipped variant of conflict-averse gradient descent. We provide convergence guarantees to Pareto-critical points that respect user-specified objective weights, and further show that clipping can strictly improve convergence rate in the two-objective setting. Second, we improve our method using some heuristics and conduct experiments to demonstrate the compatibility of the proposed framework for LLM alignment. Both qualitative and quantitative evaluations on multi-objective summarization and safety alignment tasks across multiple LLM families (Qwen 3, Llama 3, Gemma 3) show that our method consistently achieves better Pareto trade-offs compared to existing multi-objective alignment baselines.

  • 4 authors
·
Feb 2 3

A Tutorial on Bayesian Optimization

Bayesian optimization is an approach to optimizing objective functions that take a long time (minutes or hours) to evaluate. It is best-suited for optimization over continuous domains of less than 20 dimensions, and tolerates stochastic noise in function evaluations. It builds a surrogate for the objective and quantifies the uncertainty in that surrogate using a Bayesian machine learning technique, Gaussian process regression, and then uses an acquisition function defined from this surrogate to decide where to sample. In this tutorial, we describe how Bayesian optimization works, including Gaussian process regression and three common acquisition functions: expected improvement, entropy search, and knowledge gradient. We then discuss more advanced techniques, including running multiple function evaluations in parallel, multi-fidelity and multi-information source optimization, expensive-to-evaluate constraints, random environmental conditions, multi-task Bayesian optimization, and the inclusion of derivative information. We conclude with a discussion of Bayesian optimization software and future research directions in the field. Within our tutorial material we provide a generalization of expected improvement to noisy evaluations, beyond the noise-free setting where it is more commonly applied. This generalization is justified by a formal decision-theoretic argument, standing in contrast to previous ad hoc modifications.

  • 1 authors
·
Jul 8, 2018

RiskPO: Risk-based Policy Optimization via Verifiable Reward for LLM Post-Training

Reinforcement learning with verifiable reward has recently emerged as a central paradigm for post-training large language models (LLMs); however, prevailing mean-based methods, such as Group Relative Policy Optimization (GRPO), suffer from entropy collapse and limited reasoning gains. We argue that these issues stem from overemphasizing high-probability output sequences while neglecting rare but informative reasoning paths. To address these challenges, we propose Risk-based Policy Optimization (RiskPO), which substitutes classical mean-based objectives with principled risk measures. Specifically, we introduce a Mixed Value-at-Risk objective that integrates weighted attention over multiple regions of the reward distribution, thereby amplifying gradient signals on challenging instances and preventing overconfident convergence. We further design a bundling scheme that aggregates multiple questions into bundles, thus enriching the feedback signal and yielding more stable and informative training dynamics. Theoretically, we prove that the risk-averse update alleviates entropy collapse and promotes exploration. Numerically, RiskPO achieves consistent and significant improvements in mathematical reasoning, multi-modal reasoning, and code generation benchmarks, surpassing GRPO and its variants on both Pass@1 and Pass@k metrics. Our results demonstrate that risk-based optimization provides a rigorous and effective paradigm for enhancing LLM reasoning capabilities.

  • 13 authors
·
Oct 1, 2025

Deep Reinforcement Learning for ESG financial portfolio management

This paper investigates the application of Deep Reinforcement Learning (DRL) for Environment, Social, and Governance (ESG) financial portfolio management, with a specific focus on the potential benefits of ESG score-based market regulation. We leveraged an Advantage Actor-Critic (A2C) agent and conducted our experiments using environments encoded within the OpenAI Gym, adapted from the FinRL platform. The study includes a comparative analysis of DRL agent performance under standard Dow Jones Industrial Average (DJIA) market conditions and a scenario where returns are regulated in line with company ESG scores. In the ESG-regulated market, grants were proportionally allotted to portfolios based on their returns and ESG scores, while taxes were assigned to portfolios below the mean ESG score of the index. The results intriguingly reveal that the DRL agent within the ESG-regulated market outperforms the standard DJIA market setup. Furthermore, we considered the inclusion of ESG variables in the agent state space, and compared this with scenarios where such data were excluded. This comparison adds to the understanding of the role of ESG factors in portfolio management decision-making. We also analyze the behaviour of the DRL agent in IBEX 35 and NASDAQ-100 indexes. Both the A2C and Proximal Policy Optimization (PPO) algorithms were applied to these additional markets, providing a broader perspective on the generalization of our findings. This work contributes to the evolving field of ESG investing, suggesting that market regulation based on ESG scoring can potentially improve DRL-based portfolio management, with significant implications for sustainable investing strategies.

  • 3 authors
·
Jun 19, 2023

Neur2RO: Neural Two-Stage Robust Optimization

Robust optimization provides a mathematical framework for modeling and solving decision-making problems under worst-case uncertainty. This work addresses two-stage robust optimization (2RO) problems (also called adjustable robust optimization), wherein first-stage and second-stage decisions are made before and after uncertainty is realized, respectively. This results in a nested min-max-min optimization problem which is extremely challenging computationally, especially when the decisions are discrete. We propose Neur2RO, an efficient machine learning-driven instantiation of column-and-constraint generation (CCG), a classical iterative algorithm for 2RO. Specifically, we learn to estimate the value function of the second-stage problem via a novel neural network architecture that is easy to optimize over by design. Embedding our neural network into CCG yields high-quality solutions quickly as evidenced by experiments on two 2RO benchmarks, knapsack and capital budgeting. For knapsack, Neur2RO finds solutions that are within roughly 2% of the best-known values in a few seconds compared to the three hours of the state-of-the-art exact branch-and-price algorithm; for larger and more complex instances, Neur2RO finds even better solutions. For capital budgeting, Neur2RO outperforms three variants of the k-adaptability algorithm, particularly on the largest instances, with a 10 to 100-fold reduction in solution time. Our code and data are available at https://github.com/khalil-research/Neur2RO.

  • 4 authors
·
Oct 6, 2023

Reward Model Ensembles Help Mitigate Overoptimization

Reinforcement learning from human feedback (RLHF) is a standard approach for fine-tuning large language models to follow instructions. As part of this process, learned reward models are used to approximately model human preferences. However, as imperfect representations of the "true" reward, these learned reward models are susceptible to overoptimization. Gao et al. (2023) studied this phenomenon in a synthetic human feedback setup with a significantly larger "gold" reward model acting as the true reward (instead of humans) and showed that overoptimization remains a persistent problem regardless of the size of the proxy reward model and training data used. Using a similar setup, we conduct a systematic study to evaluate the efficacy of using ensemble-based conservative optimization objectives, specifically worst-case optimization (WCO) and uncertainty-weighted optimization (UWO), for mitigating reward model overoptimization when using two optimization methods: (a) best-of-n sampling (BoN) (b) proximal policy optimization (PPO). We additionally extend the setup of Gao et al. (2023) to include 25% label noise to better mirror real-world conditions. Both with and without label noise, we find that conservative optimization practically eliminates overoptimization and improves performance by up to 70% for BoN sampling. For PPO, ensemble-based conservative optimization always reduces overoptimization and outperforms single reward model optimization. Moreover, combining it with a small KL penalty successfully prevents overoptimization at no performance cost. Overall, our results demonstrate that ensemble-based conservative optimization can effectively counter overoptimization.

  • 4 authors
·
Oct 4, 2023

MAP: Low-compute Model Merging with Amortized Pareto Fronts via Quadratic Approximation

Model merging has emerged as an effective approach to combine multiple single-task models into a multitask model. This process typically involves computing a weighted average of the model parameters without any additional training. Existing model-merging methods focus on enhancing average task accuracy. However, interference and conflicts between the objectives of different tasks can lead to trade-offs during the merging process. In real-world applications, a set of solutions with various trade-offs can be more informative, helping practitioners make decisions based on diverse preferences. In this paper, we introduce a novel and low-compute algorithm, Model Merging with Amortized Pareto Front (MAP). MAP efficiently identifies a Pareto set of scaling coefficients for merging multiple models, reflecting the trade-offs involved. It amortizes the substantial computational cost of evaluations needed to estimate the Pareto front by using quadratic approximation surrogate models derived from a pre-selected set of scaling coefficients. Experimental results on vision and natural language processing tasks demonstrate that MAP can accurately identify the Pareto front, providing practitioners with flexible solutions to balance competing task objectives. We also introduce Bayesian MAP for scenarios with a relatively low number of tasks and Nested MAP for situations with a high number of tasks, further reducing the computational cost of evaluation.

  • 10 authors
·
Jun 11, 2024

The Perfect Blend: Redefining RLHF with Mixture of Judges

Reinforcement learning from human feedback (RLHF) has become the leading approach for fine-tuning large language models (LLM). However, RLHF has limitations in multi-task learning (MTL) due to challenges of reward hacking and extreme multi-objective optimization (i.e., trade-off of multiple and/or sometimes conflicting objectives). Applying RLHF for MTL currently requires careful tuning of the weights for reward model and data combinations. This is often done via human intuition and does not generalize. In this work, we introduce a novel post-training paradigm which we called Constrained Generative Policy Optimization (CGPO). The core of CGPO is Mixture of Judges (MoJ) with cost-efficient constrained policy optimization with stratification, which can identify the perfect blend in RLHF in a principled manner. It shows strong empirical results with theoretical guarantees, does not require extensive hyper-parameter tuning, and is plug-and-play in common post-training pipelines. Together, this can detect and mitigate reward hacking behaviors while reaching a pareto-optimal point across an extremely large number of objectives. Our empirical evaluations demonstrate that CGPO significantly outperforms standard RLHF algorithms like PPO and DPO across various tasks including general chat, STEM questions, instruction following, and coding. Specifically, CGPO shows improvements of 7.4% in AlpacaEval-2 (general chat), 12.5% in Arena-Hard (STEM & reasoning), and consistent gains in other domains like math and coding. Notably, PPO, while commonly used, is prone to severe reward hacking in popular coding benchmarks, which CGPO successfully addresses. This breakthrough in RLHF not only tackles reward hacking and extreme multi-objective optimization challenges but also advances the state-of-the-art in aligning general-purpose LLMs for diverse applications.

  • 20 authors
·
Sep 30, 2024

Pareto Domain Adaptation

Domain adaptation (DA) attempts to transfer the knowledge from a labeled source domain to an unlabeled target domain that follows different distribution from the source. To achieve this, DA methods include a source classification objective to extract the source knowledge and a domain alignment objective to diminish the domain shift, ensuring knowledge transfer. Typically, former DA methods adopt some weight hyper-parameters to linearly combine the training objectives to form an overall objective. However, the gradient directions of these objectives may conflict with each other due to domain shift. Under such circumstances, the linear optimization scheme might decrease the overall objective value at the expense of damaging one of the training objectives, leading to restricted solutions. In this paper, we rethink the optimization scheme for DA from a gradient-based perspective. We propose a Pareto Domain Adaptation (ParetoDA) approach to control the overall optimization direction, aiming to cooperatively optimize all training objectives. Specifically, to reach a desirable solution on the target domain, we design a surrogate loss mimicking target classification. To improve target-prediction accuracy to support the mimicking, we propose a target-prediction refining mechanism which exploits domain labels via Bayes' theorem. On the other hand, since prior knowledge of weighting schemes for objectives is often unavailable to guide optimization to approach the optimal solution on the target domain, we propose a dynamic preference mechanism to dynamically guide our cooperative optimization by the gradient of the surrogate loss on a held-out unlabeled target dataset. Extensive experiments on image classification and semantic segmentation benchmarks demonstrate the effectiveness of ParetoDA

  • 8 authors
·
Dec 8, 2021

Predictive Multiplicity in Probabilistic Classification

Machine learning models are often used to inform real world risk assessment tasks: predicting consumer default risk, predicting whether a person suffers from a serious illness, or predicting a person's risk to appear in court. Given multiple models that perform almost equally well for a prediction task, to what extent do predictions vary across these models? If predictions are relatively consistent for similar models, then the standard approach of choosing the model that optimizes a penalized loss suffices. But what if predictions vary significantly for similar models? In machine learning, this is referred to as predictive multiplicity i.e. the prevalence of conflicting predictions assigned by near-optimal competing models. In this paper, we present a framework for measuring predictive multiplicity in probabilistic classification (predicting the probability of a positive outcome). We introduce measures that capture the variation in risk estimates over the set of competing models, and develop optimization-based methods to compute these measures efficiently and reliably for convex empirical risk minimization problems. We demonstrate the incidence and prevalence of predictive multiplicity in real-world tasks. Further, we provide insight into how predictive multiplicity arises by analyzing the relationship between predictive multiplicity and data set characteristics (outliers, separability, and majority-minority structure). Our results emphasize the need to report predictive multiplicity more widely.

  • 3 authors
·
Jun 2, 2022

Solving the optimal stopping problem with reinforcement learning: an application in financial option exercise

The optimal stopping problem is a category of decision problems with a specific constrained configuration. It is relevant to various real-world applications such as finance and management. To solve the optimal stopping problem, state-of-the-art algorithms in dynamic programming, such as the least-squares Monte Carlo (LSMC), are employed. This type of algorithm relies on path simulations using only the last price of the underlying asset as a state representation. Also, the LSMC was thinking for option valuation where risk-neutral probabilities can be employed to account for uncertainty. However, the general optimal stopping problem goals may not fit the requirements of the LSMC showing auto-correlated prices. We employ a data-driven method that uses Monte Carlo simulation to train and test artificial neural networks (ANN) to solve the optimal stopping problem. Using ANN to solve decision problems is not entirely new. We propose a different architecture that uses convolutional neural networks (CNN) to deal with the dimensionality problem that arises when we transform the whole history of prices into a Markovian state. We present experiments that indicate that our proposed architecture improves results over the previous implementations under specific simulated time series function sets. Lastly, we employ our proposed method to compare the optimal exercise of the financial options problem with the LSMC algorithm. Our experiments show that our method can capture more accurate exercise opportunities when compared to the LSMC. We have outstandingly higher (above 974\% improvement) expected payoff from these exercise policies under the many Monte Carlo simulations that used the real-world return database on the out-of-sample (test) data.

  • 3 authors
·
Jul 21, 2022

MO-MIX: Multi-Objective Multi-Agent Cooperative Decision-Making With Deep Reinforcement Learning

Deep reinforcement learning (RL) has been applied extensively to solve complex decision-making problems. In many real-world scenarios, tasks often have several conflicting objectives and may require multiple agents to cooperate, which are the multi-objective multi-agent decision-making problems. However, only few works have been conducted on this intersection. Existing approaches are limited to separate fields and can only handle multi-agent decision-making with a single objective, or multi-objective decision-making with a single agent. In this paper, we propose MO-MIX to solve the multi-objective multi-agent reinforcement learning (MOMARL) problem. Our approach is based on the centralized training with decentralized execution (CTDE) framework. A weight vector representing preference over the objectives is fed into the decentralized agent network as a condition for local action-value function estimation, while a mixing network with parallel architecture is used to estimate the joint action-value function. In addition, an exploration guide approach is applied to improve the uniformity of the final non-dominated solutions. Experiments demonstrate that the proposed method can effectively solve the multi-objective multi-agent cooperative decision-making problem and generate an approximation of the Pareto set. Our approach not only significantly outperforms the baseline method in all four kinds of evaluation metrics, but also requires less computational cost.

  • 4 authors
·
Feb 28

A Theoretical Framework for Auxiliary-Loss-Free Load Balancing of Sparse Mixture-of-Experts in Large-Scale AI Models

In large-scale AI training, Sparse Mixture-of-Experts (s-MoE) layers enable scaling by activating only a small subset of experts per token. An operational challenge in this design is load balancing: routing tokens to minimize the number of idle experts, which is important for the efficient utilization of (costly) GPUs. We provide a theoretical framework for analyzing the Auxiliary-Loss-Free Load Balancing (ALF-LB) procedure -- proposed by DeepSeek's Wang et al. (2024) -- by casting it as a one-step-per-iteration primal-dual method for an assignment problem. First, in a stylized deterministic setting, our framework yields several insightful structural properties: (i) a monotonic improvement of a Lagrangian objective, (ii) a preference rule that moves tokens from overloaded to underloaded experts, and (iii) an approximate-balancing guarantee. Then, we incorporate the stochastic and dynamic nature of AI training using a generalized online optimization formulation. In the online setting, we derive a strong convexity property of the objective that leads to a logarithmic expected regret bound under certain step-size choices. Additionally, we present real experiments on 1B-parameter DeepSeekMoE models to complement our theoretical findings. Together, these results build a principled framework for analyzing the Auxiliary-Loss-Free Load Balancing of s-MoE in AI models.

Uchicago University of Chicago
·
Dec 3, 2025 2

Stock Performance Evaluation for Portfolio Design from Different Sectors of the Indian Stock Market

The stock market offers a platform where people buy and sell shares of publicly listed companies. Generally, stock prices are quite volatile; hence predicting them is a daunting task. There is still much research going to develop more accuracy in stock price prediction. Portfolio construction refers to the allocation of different sector stocks optimally to achieve a maximum return by taking a minimum risk. A good portfolio can help investors earn maximum profit by taking a minimum risk. Beginning with Dow Jones Theory a lot of advancement has happened in the area of building efficient portfolios. In this project, we have tried to predict the future value of a few stocks from six important sectors of the Indian economy and also built a portfolio. As part of the project, our team has conducted a study of the performance of various Time series, machine learning, and deep learning models in stock price prediction on selected stocks from the chosen six important sectors of the economy. As part of building an efficient portfolio, we have studied multiple portfolio optimization theories beginning with the Modern Portfolio theory. We have built a minimum variance portfolio and optimal risk portfolio for all the six chosen sectors by using the daily stock prices over the past five years as training data and have also conducted back testing to check the performance of the portfolio. We look forward to continuing our study in the area of stock price prediction and asset allocation and consider this project as the first stepping stone.

  • 7 authors
·
Jul 1, 2022

Counterfactuals for Design: A Model-Agnostic Method For Design Recommendations

We introduce Multi-Objective Counterfactuals for Design (MCD), a novel method for counterfactual optimization in design problems. Counterfactuals are hypothetical situations that can lead to a different decision or choice. In this paper, the authors frame the counterfactual search problem as a design recommendation tool that can help identify modifications to a design, leading to better functional performance. MCD improves upon existing counterfactual search methods by supporting multi-objective queries, which are crucial in design problems, and by decoupling the counterfactual search and sampling processes, thus enhancing efficiency and facilitating objective tradeoff visualization. The paper demonstrates MCD's core functionality using a two-dimensional test case, followed by three case studies of bicycle design that showcase MCD's effectiveness in real-world design problems. In the first case study, MCD excels at recommending modifications to query designs that can significantly enhance functional performance, such as weight savings and improvements to the structural safety factor. The second case study demonstrates that MCD can work with a pre-trained language model to suggest design changes based on a subjective text prompt effectively. Lastly, the authors task MCD with increasing a query design's similarity to a target image and text prompt while simultaneously reducing weight and improving structural performance, demonstrating MCD's performance on a complex multimodal query. Overall, MCD has the potential to provide valuable recommendations for practitioners and design automation researchers looking for answers to their ``What if'' questions by exploring hypothetical design modifications and their impact on multiple design objectives. The code, test problems, and datasets used in the paper are available to the public at decode.mit.edu/projects/counterfactuals/.

  • 3 authors
·
May 18, 2023

InstaTune: Instantaneous Neural Architecture Search During Fine-Tuning

One-Shot Neural Architecture Search (NAS) algorithms often rely on training a hardware agnostic super-network for a domain specific task. Optimal sub-networks are then extracted from the trained super-network for different hardware platforms. However, training super-networks from scratch can be extremely time consuming and compute intensive especially for large models that rely on a two-stage training process of pre-training and fine-tuning. State of the art pre-trained models are available for a wide range of tasks, but their large sizes significantly limits their applicability on various hardware platforms. We propose InstaTune, a method that leverages off-the-shelf pre-trained weights for large models and generates a super-network during the fine-tuning stage. InstaTune has multiple benefits. Firstly, since the process happens during fine-tuning, it minimizes the overall time and compute resources required for NAS. Secondly, the sub-networks extracted are optimized for the target task, unlike prior work that optimizes on the pre-training objective. Finally, InstaTune is easy to "plug and play" in existing frameworks. By using multi-objective evolutionary search algorithms along with lightly trained predictors, we find Pareto-optimal sub-networks that outperform their respective baselines across different performance objectives such as accuracy and MACs. Specifically, we demonstrate that our approach performs well across both unimodal (ViT and BERT) and multi-modal (BEiT-3) transformer based architectures.

  • 5 authors
·
Aug 29, 2023

Rich Feature Construction for the Optimization-Generalization Dilemma

There often is a dilemma between ease of optimization and robust out-of-distribution (OoD) generalization. For instance, many OoD methods rely on penalty terms whose optimization is challenging. They are either too strong to optimize reliably or too weak to achieve their goals. We propose to initialize the networks with a rich representation containing a palette of potentially useful features, ready to be used by even simple models. On the one hand, a rich representation provides a good initialization for the optimizer. On the other hand, it also provides an inductive bias that helps OoD generalization. Such a representation is constructed with the Rich Feature Construction (RFC) algorithm, also called the Bonsai algorithm, which consists of a succession of training episodes. During discovery episodes, we craft a multi-objective optimization criterion and its associated datasets in a manner that prevents the network from using the features constructed in the previous iterations. During synthesis episodes, we use knowledge distillation to force the network to simultaneously represent all the previously discovered features. Initializing the networks with Bonsai representations consistently helps six OoD methods achieve top performance on ColoredMNIST benchmark. The same technique substantially outperforms comparable results on the Wilds Camelyon17 task, eliminates the high result variance that plagues other methods, and makes hyperparameter tuning and model selection more reliable.

  • 3 authors
·
Mar 24, 2022

Bridging Evolutionary Multiobjective Optimization and GPU Acceleration via Tensorization

Evolutionary multiobjective optimization (EMO) has made significant strides over the past two decades. However, as problem scales and complexities increase, traditional EMO algorithms face substantial performance limitations due to insufficient parallelism and scalability. While most work has focused on algorithm design to address these challenges, little attention has been given to hardware acceleration, thereby leaving a clear gap between EMO algorithms and advanced computing devices, such as GPUs. To bridge the gap, we propose to parallelize EMO algorithms on GPUs via the tensorization methodology. By employing tensorization, the data structures and operations of EMO algorithms are transformed into concise tensor representations, which seamlessly enables automatic utilization of GPU computing. We demonstrate the effectiveness of our approach by applying it to three representative EMO algorithms: NSGA-III, MOEA/D, and HypE. To comprehensively assess our methodology, we introduce a multiobjective robot control benchmark using a GPU-accelerated physics engine. Our experiments show that the tensorized EMO algorithms achieve speedups of up to 1113x compared to their CPU-based counterparts, while maintaining solution quality and effectively scaling population sizes to hundreds of thousands. Furthermore, the tensorized EMO algorithms efficiently tackle complex multiobjective robot control tasks, producing high-quality solutions with diverse behaviors. Source codes are available at https://github.com/EMI-Group/evomo.

  • 5 authors
·
Mar 26, 2025 3

Multi-Layer Deep xVA: Structural Credit Models, Measure Changes and Convergence Analysis

We propose a structural default model for portfolio-wide valuation adjustments (xVAs) and represent it as a system of coupled backward stochastic differential equations. The framework is divided into four layers, each capturing a key component: (i) clean values, (ii) initial margin and Collateral Valuation Adjustment (ColVA), (iii) Credit/Debit Valuation Adjustments (CVA/DVA) together with Margin Valuation Adjustment (MVA), and (iv) Funding Valuation Adjustment (FVA). Because these layers depend on one another through collateral and default effects, a naive Monte Carlo approach would require deeply nested simulations, making the problem computationally intractable. To address this challenge, we use an iterative deep BSDE approach, handling each layer sequentially so that earlier outputs serve as inputs to the subsequent layers. Initial margin is computed via deep quantile regression to reflect margin requirements over the Margin Period of Risk. We also adopt a change-of-measure method that highlights rare but significant defaults of the bank or counterparty, ensuring that these events are accurately captured in the training process. We further extend Han and Long's (2020) a posteriori error analysis to BSDEs on bounded domains. Due to the random exit from the domain, we obtain an order of convergence of O(h^{1/4-epsilon}) rather than the usual O(h^{1/2}). Numerical experiments illustrate that this method drastically reduces computational demands and successfully scales to high-dimensional, non-symmetric portfolios. The results confirm its effectiveness and accuracy, offering a practical alternative to nested Monte Carlo simulations in multi-counterparty xVA analyses.

  • 2 authors
·
Feb 20, 2025

Efficient Estimation of Material Property Curves and Surfaces via Active Learning

The relationship between material properties and independent variables such as temperature, external field or time, is usually represented by a curve or surface in a multi-dimensional space. Determining such a curve or surface requires a series of experiments or calculations which are often time and cost consuming. A general strategy uses an appropriate utility function to sample the space to recommend the next optimal experiment or calculation within an active learning loop. However, knowing what the optimal sampling strategy to use to minimize the number of experiments is an outstanding problem. We compare a number of strategies based on directed exploration on several materials problems of varying complexity using a Kriging based model. These include one dimensional curves such as the fatigue life curve for 304L stainless steel and the Liquidus line of the Fe-C phase diagram, surfaces such as the Hartmann 3 function in 3D space and the fitted intermolecular potential for Ar-SH, and a four dimensional data set of experimental measurements for BaTiO3 based ceramics. We also consider the effects of experimental noise on the Hartmann 3 function. We find that directed exploration guided by maximum variance provides better performance overall, converging faster across several data sets. However, for certain problems, the trade-off methods incorporating exploitation can perform at least as well, if not better than maximum variance. Thus, we discuss how the choice of the utility function depends on the distribution of the data, the model performance and uncertainties, additive noise as well as the budget.

  • 7 authors
·
Oct 14, 2020