Daily Papers

In real-world drug design, molecule optimization requires selectively improving multiple molecular properties up to pharmaceutically relevant levels, while maintaining others that already meet such criteria. However, existing computational approaches and instruction-tuned LLMs fail to capture such nuanced property-specific objectives, limiting their practical applicability. To address this, we introduce C-MuMOInstruct, the first instruction-tuning dataset focused on multi-property optimization with explicit, property-specific objectives. Leveraging C-MuMOInstruct, we develop GeLLMO-Cs, a series of instruction-tuned LLMs that can perform targeted property-specific optimization. Our experiments across 5 in-distribution and 5 out-of-distribution tasks show that GeLLMO-Cs consistently outperform strong baselines, achieving up to 126% higher success rate. Notably, GeLLMO-Cs exhibit impressive 0-shot generalization to novel optimization tasks and unseen instructions. This offers a step toward a foundational LLM to support realistic, diverse optimizations with property-specific objectives. C-MuMOInstruct and code are accessible through https://github.com/ninglab/GeLLMO-C.

Despite recent advancements, most computational methods for molecule optimization are constrained to single- or double-property optimization tasks and suffer from poor scalability and generalizability to novel optimization tasks. Meanwhile, Large Language Models (LLMs) demonstrate remarkable out-of-domain generalizability to novel tasks. To demonstrate LLMs' potential for molecule optimization, we introduce MoMUInstruct, the first high-quality instruction-tuning dataset specifically focused on complex multi-property molecule optimization tasks. Leveraging MoMUInstruct, we develop GeLLM^3Os, a series of instruction-tuned LLMs for molecule optimization. Extensive evaluations across 5 in-domain and 5 out-of-domain tasks demonstrate that GeLLM^3Os consistently outperform state-of-the-art baselines. GeLLM^3Os also exhibit outstanding zero-shot generalization to unseen tasks, significantly outperforming powerful closed-source LLMs. Such strong generalizability demonstrates the tremendous potential of GeLLM^3Os as foundational models for molecule optimization, thereby tackling novel optimization tasks without resource-intensive retraining. MoMUInstruct, models, and code are accessible through https://github.com/ninglab/GeLLMO.

Accelerated materials discovery is an urgent demand to drive advancements in fields such as energy conversion, storage, and catalysis. Property-directed generative design has emerged as a transformative approach for rapidly discovering new functional inorganic materials with multiple desired properties within vast and complex search spaces. However, this approach faces two primary challenges: data scarcity for functional properties and the multi-objective optimization required to balance competing tasks. Here, we present a multi-property-directed generative framework designed to overcome these limitations and enhance site symmetry-compliant crystal generation beyond P1 (translational) symmetry. By incorporating Wyckoff-position-based data augmentation and transfer learning, our framework effectively handles sparse and small functional datasets, enabling the generation of new stable materials simultaneously conditioned on targeted space group, band gap, and formation energy. Using this approach, we identified previously unknown thermodynamically and lattice-dynamically stable semiconductors in tetragonal, trigonal, and cubic systems, with bandgaps ranging from 0.13 to 2.20 eV, as validated by density functional theory (DFT) calculations. Additionally, we assessed their thermoelectric descriptors using DFT, indicating their potential suitability for thermoelectric applications. We believe our integrated framework represents a significant step forward in generative design of inorganic materials.

Molecular editing and optimization are multi-step problems that require iteratively improving properties while keeping molecules chemically valid and structurally similar. We frame both tasks as sequential, tool-guided decisions and introduce MolAct, an agentic reinforcement learning framework that employs a two-stage training paradigm: first building editing capability, then optimizing properties while reusing the learned editing behaviors. To the best of our knowledge, this is the first work to formalize molecular design as an Agentic Reinforcement Learning problem, where an LLM agent learns to interleave reasoning, tool-use, and molecular optimization. The framework enables agents to interact in multiple turns, invoking chemical tools for validity checking, property assessment, and similarity control, and leverages their feedback to refine subsequent edits. We instantiate the MolAct framework to train two model families: MolEditAgent for molecular editing tasks and MolOptAgent for molecular optimization tasks. In molecular editing, MolEditAgent-7B delivers 100, 95, and 98 valid add, delete, and substitute edits, outperforming strong closed "thinking" baselines such as DeepSeek-R1; MolEditAgent-3B approaches the performance of much larger open "thinking" models like Qwen3-32B-think. In molecular optimization, MolOptAgent-7B (trained on MolEditAgent-7B) surpasses the best closed "thinking" baseline (e.g., Claude 3.7) on LogP and remains competitive on solubility, while maintaining balanced performance across other objectives. These results highlight that treating molecular design as a multi-step, tool-augmented process is key to reliable and interpretable improvements.

Generating molecules that satisfy precise numeric constraints over multiple physicochemical properties is critical and challenging. Although large language models (LLMs) are expressive, they struggle with precise multi-objective control and numeric reasoning without external structure and feedback. We introduce M olGen, a fragment-level, retrieval-augmented, two-stage framework for molecule generation under multi-property constraints. Stage I : Prototype generation: a multi-agent reasoner performs retrieval-anchored, fragment-level edits to produce a candidate near the feasible region. Stage II : RL-based fine-grained optimization: a fragment-level optimizer trained with Group Relative Policy Optimization (GRPO) applies one- or multi-hop refinements to explicitly minimize the property errors toward our target while regulating edit complexity and deviation from the prototype. A large, automatically curated dataset with reasoning chains of fragment edits and measured property deltas underpins both stages, enabling deterministic, reproducible supervision and controllable multi-hop reasoning. Unlike prior work, our framework better reasons about molecules by leveraging fragments and supports controllable refinement toward numeric targets. Experiments on generation under two sets of property constraints (QED, LogP, Molecular Weight and HOMO, LUMO) show consistent gains in validity and precise satisfaction of multi-property targets, outperforming strong LLMs and graph-based algorithms.

Molecular discovery, when formulated as an optimization problem, presents significant computational challenges because optimization objectives can be non-differentiable. Evolutionary Algorithms (EAs), often used to optimize black-box objectives in molecular discovery, traverse chemical space by performing random mutations and crossovers, leading to a large number of expensive objective evaluations. In this work, we ameliorate this shortcoming by incorporating chemistry-aware Large Language Models (LLMs) into EAs. Namely, we redesign crossover and mutation operations in EAs using LLMs trained on large corpora of chemical information. We perform extensive empirical studies on both commercial and open-source models on multiple tasks involving property optimization, molecular rediscovery, and structure-based drug design, demonstrating that the joint usage of LLMs with EAs yields superior performance over all baseline models across single- and multi-objective settings. We demonstrate that our algorithm improves both the quality of the final solution and convergence speed, thereby reducing the number of required objective evaluations. Our code is available at http://github.com/zoom-wang112358/MOLLEO

Large language models (LLMs) show promise for molecular optimization, but aligning them with selective and competing drug-design constraints remains challenging. We propose C-Moral, a reinforcement learning post-training framework for controllable multi-objective molecular optimization. C-Moral combines group-based relative optimization, property score alignment for heterogeneous objectives, and continuous non-linear reward aggregation to improve stability across competing properties. Experiments on the C-MuMOInstruct benchmark show that C-Moral consistently outperforms state-of-the-art models across both in-domain and out-of-domain settings, achieving the best Success Optimized Rate (SOR) of 48.9% on IND tasks and 39.5% on OOD tasks, while largely preserving scaffold similarity. These results suggest that RL post-training is an effective way to align molecular language models with continuous molecular design objectives. Our code and models are publicly available at https://github.com/Rwigie/C-MORAL.

Combining offline and online reinforcement learning (RL) is crucial for efficient and safe learning. However, previous approaches treat offline and online learning as separate procedures, resulting in redundant designs and limited performance. We ask: Can we achieve straightforward yet effective offline and online learning without introducing extra conservatism or regularization? In this study, we propose Uni-o4, which utilizes an on-policy objective for both offline and online learning. Owning to the alignment of objectives in two phases, the RL agent can transfer between offline and online learning seamlessly. This property enhances the flexibility of the learning paradigm, allowing for arbitrary combinations of pretraining, fine-tuning, offline, and online learning. In the offline phase, specifically, Uni-o4 leverages diverse ensemble policies to address the mismatch issues between the estimated behavior policy and the offline dataset. Through a simple offline policy evaluation (OPE) approach, Uni-o4 can achieve multi-step policy improvement safely. We demonstrate that by employing the method above, the fusion of these two paradigms can yield superior offline initialization as well as stable and rapid online fine-tuning capabilities. Through real-world robot tasks, we highlight the benefits of this paradigm for rapid deployment in challenging, previously unseen real-world environments. Additionally, through comprehensive evaluations using numerous simulated benchmarks, we substantiate that our method achieves state-of-the-art performance in both offline and offline-to-online fine-tuning learning. Our website: https://lei-kun.github.io/uni-o4/ .

We present a novel method, called NeuralUDF, for reconstructing surfaces with arbitrary topologies from 2D images via volume rendering. Recent advances in neural rendering based reconstruction have achieved compelling results. However, these methods are limited to objects with closed surfaces since they adopt Signed Distance Function (SDF) as surface representation which requires the target shape to be divided into inside and outside. In this paper, we propose to represent surfaces as the Unsigned Distance Function (UDF) and develop a new volume rendering scheme to learn the neural UDF representation. Specifically, a new density function that correlates the property of UDF with the volume rendering scheme is introduced for robust optimization of the UDF fields. Experiments on the DTU and DeepFashion3D datasets show that our method not only enables high-quality reconstruction of non-closed shapes with complex typologies, but also achieves comparable performance to the SDF based methods on the reconstruction of closed surfaces.

This paper systematically reviews the research progress and application prospects of machine learning technologies in the field of polymer materials. Currently, machine learning methods are developing rapidly in polymer material research; although they have significantly accelerated material prediction and design, their complexity has also caused difficulties in understanding and application for researchers in traditional fields. In response to the above issues, this paper first analyzes the inherent challenges in the research and development of polymer materials, including structural complexity and the limitations of traditional trial-and-error methods. To address these problems, it focuses on introducing key basic technologies such as molecular descriptors and feature representation, data standardization and cleaning, and records a number of high-quality polymer databases. Subsequently, it elaborates on the key role of machine learning in polymer property prediction and material design, covering the specific applications of algorithms such as traditional machine learning, deep learning, and transfer learning; further, it deeply expounds on data-driven design strategies, such as reverse design, high-throughput virtual screening, and multi-objective optimization. The paper also systematically introduces the complete process of constructing high-reliability machine learning models and summarizes effective experimental verification, model evaluation, and optimization methods. Finally, it summarizes the current technical challenges in research, such as data quality and model generalization ability, and looks forward to future development trends including multi-scale modeling, physics-informed machine learning, standardized data sharing, and interpretable machine learning.

De novo design seeks to generate molecules with required property profiles by virtual design-make-test cycles. With the emergence of deep learning and neural generative models in many application areas, models for molecular design based on neural networks appeared recently and show promising results. However, the new models have not been profiled on consistent tasks, and comparative studies to well-established algorithms have only seldom been performed. To standardize the assessment of both classical and neural models for de novo molecular design, we propose an evaluation framework, GuacaMol, based on a suite of standardized benchmarks. The benchmark tasks encompass measuring the fidelity of the models to reproduce the property distribution of the training sets, the ability to generate novel molecules, the exploration and exploitation of chemical space, and a variety of single and multi-objective optimization tasks. The benchmarking open-source Python code, and a leaderboard can be found on https://benevolent.ai/guacamol

The development of materials science is undergoing a shift from empirical approaches to data-driven and algorithm-oriented research paradigm. The state-of-the-art platforms are confined to inorganic crystals, with limited chemical space, sparse experimental data and a lack of integrated online computation for rapid validation. Here, we introduce the Clean Energy Materials Platform (CEMP), an open-access platform that integrates high-throughput computing workflows, multi-scale machine learning (ML) models and a comprehensive materials database tailored for clean energy applications. A key feature of CEMP is the online calculation module, which enables fully automatic quantum and molecular dynamics simulations via structured table uploads. CEMP harmonizes heterogeneous data from experimental measurements, theoretical calculation and AI-based predictions for four material classes, including small molecules, polymers, ionic liquids, and crystals. The platform hosts ~ 376,000 entries, including ~6,000 experimental records, ~50,000 quantum-chemical calculations and ~320,000 AI-predicted properties. The database covers 12 critical properties and the corresponding ML models demonstrate robust predictive power with R2 ranging from 0.64 to 0.94, thus ensures rapid material screening, structure-property relationship analysis and multi-objective optimization for clean energy applications. CEMP aims to establish a digital ecosystem for clean energy materials, enabling a closed-loop workflow from data acquisition to material discovery and real-time online validation.

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.

In Multi-Task Learning (MTL), tasks may compete and limit the performance achieved on each other, rather than guiding the optimization to a solution, superior to all its single-task trained counterparts. Since there is often not a unique solution optimal for all tasks, practitioners have to balance tradeoffs between tasks' performance, and resort to optimality in the Pareto sense. Most MTL methodologies either completely neglect this aspect, and instead of aiming at learning a Pareto Front, produce one solution predefined by their optimization schemes, or produce diverse but discrete solutions. Recent approaches parameterize the Pareto Front via neural networks, leading to complex mappings from tradeoff to objective space. In this paper, we conjecture that the Pareto Front admits a linear parameterization in parameter space, which leads us to propose Pareto Manifold Learning, an ensembling method in weight space. Our approach produces a continuous Pareto Front in a single training run, that allows to modulate the performance on each task during inference. Experiments on multi-task learning benchmarks, ranging from image classification to tabular datasets and scene understanding, show that Pareto Manifold Learning outperforms state-of-the-art single-point algorithms, while learning a better Pareto parameterization than multi-point baselines.

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.

In multi-fidelity optimization, biased approximations of varying costs of the target function are available. This paper studies the problem of optimizing a locally smooth function with a limited budget, where the learner has to make a tradeoff between the cost and the bias of these approximations. We first prove lower bounds for the simple regret under different assumptions on the fidelities, based on a cost-to-bias function. We then present the Kometo algorithm which achieves, with additional logarithmic factors, the same rates without any knowledge of the function smoothness and fidelity assumptions, and improves previously proven guarantees. We finally empirically show that our algorithm outperforms previous multi-fidelity optimization methods without the knowledge of problem-dependent parameters.

This work introduces MultiTRON, an approach that adapts Pareto front approximation techniques to multi-objective session-based recommender systems using a transformer neural network. Our approach optimizes trade-offs between key metrics such as click-through and conversion rates by training on sampled preference vectors. A significant advantage is that after training, a single model can access the entire Pareto front, allowing it to be tailored to meet the specific requirements of different stakeholders by adjusting an additional input vector that weights the objectives. We validate the model's performance through extensive offline and online evaluation. For broader application and research, the source code is made available at https://github.com/otto-de/MultiTRON. The results confirm the model's ability to manage multiple recommendation objectives effectively, offering a flexible tool for diverse business needs.

The performance of many machine learning models depends on their hyper-parameter settings. Bayesian Optimization has become a successful tool for hyper-parameter optimization of machine learning algorithms, which aims to identify optimal hyper-parameters during an iterative sequential process. However, most of the Bayesian Optimization algorithms are designed to select models for effectiveness only and ignore the important issue of model training efficiency. Given that both model effectiveness and training time are important for real-world applications, models selected for effectiveness may not meet the strict training time requirements necessary to deploy in a production environment. In this work, we present a unified Bayesian Optimization framework for jointly optimizing models for both prediction effectiveness and training efficiency. We propose an objective that captures the tradeoff between these two metrics and demonstrate how we can jointly optimize them in a principled Bayesian Optimization framework. Experiments on model selection for recommendation tasks indicate models selected this way significantly improves model training efficiency while maintaining strong effectiveness as compared to state-of-the-art Bayesian Optimization algorithms.

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.

Optimizing the performance of many objectives (instantiated by tasks or clients) jointly with a few Pareto stationary solutions (models) is critical in machine learning. However, previous multi-objective optimization methods often focus on a few number of objectives and cannot scale to many objectives that outnumber the solutions, leading to either subpar performance or ignored objectives. We introduce Many-objective multi-solution Transport (MosT), a framework that finds multiple diverse solutions in the Pareto front of many objectives. Our insight is to seek multiple solutions, each performing as a domain expert and focusing on a specific subset of objectives while collectively covering all of them. MosT formulates the problem as a bi-level optimization of weighted objectives for each solution, where the weights are defined by an optimal transport between the objectives and solutions. Our algorithm ensures convergence to Pareto stationary solutions for complementary subsets of objectives. On a range of applications in federated learning, multi-task learning, and mixture-of-prompt learning for LLMs, MosT distinctly outperforms strong baselines, delivering high-quality, diverse solutions that profile the entire Pareto frontier, thus ensuring balanced trade-offs across many objectives.

In offline multi-objective optimization (MOO), we leverage an offline dataset of designs and their associated labels to simultaneously minimize multiple objectives. This setting more closely mirrors complex real-world problems compared to single-objective optimization. Recent works mainly employ evolutionary algorithms and Bayesian optimization, with limited attention given to the generative modeling capabilities inherent in such data. In this study, we explore generative modeling in offline MOO through flow matching, noted for its effectiveness and efficiency. We introduce ParetoFlow, specifically designed to guide flow sampling to approximate the Pareto front. Traditional predictor (classifier) guidance is inadequate for this purpose because it models only a single objective. In response, we propose a multi-objective predictor guidance module that assigns each sample a weight vector, representing a weighted distribution across multiple objective predictions. A local filtering scheme is introduced to address non-convex Pareto fronts. These weights uniformly cover the entire objective space, effectively directing sample generation towards the Pareto front. Since distributions with similar weights tend to generate similar samples, we introduce a neighboring evolution module to foster knowledge sharing among neighboring distributions. This module generates offspring from these distributions, and selects the most promising one for the next iteration. Our method achieves state-of-the-art performance across various tasks.

Recent advancements in generative models, particularly large language models (LLMs) and diffusion models, have been driven by extensive pretraining on large datasets followed by post-training. However, current post-training methods such as reinforcement learning from human feedback (RLHF) and direct alignment from preference methods (DAP) primarily utilize single-sample comparisons. These approaches often fail to capture critical characteristics such as generative diversity and bias, which are more accurately assessed through multiple samples. To address these limitations, we introduce a novel approach that extends post-training to include multi-sample comparisons. To achieve this, we propose Multi-sample Direct Preference Optimization (mDPO) and Multi-sample Identity Preference Optimization (mIPO). These methods improve traditional DAP methods by focusing on group-wise characteristics. Empirically, we demonstrate that multi-sample comparison is more effective in optimizing collective characteristics~(e.g., diversity and bias) for generative models than single-sample comparison. Additionally, our findings suggest that multi-sample comparisons provide a more robust optimization framework, particularly for dataset with label noise.

High-dimensional, underdetermined and highly correlated systems are common in data science practice, especially when analyzing physical measurements. In such settings, feature selection poses a fundamental challenge because multiple distinct sparse subsets may explain the response equally well. Their identification is crucial not only for predictive modeling but also for generating domain-specific insights into the underlying mechanisms. Yet, conventional methods typically isolate a single solution, obscuring the full spectrum of plausible explanations. This work introduces GEMSS (Gaussian Ensemble for Multiple Sparse Solutions), a variational algorithm designed to simultaneously discover multiple, diverse sparse feature combinations. The method employs a structured spike-and-slab prior for sparsity, a mixture of Gaussians to approximate the intractable multimodal posterior, and a Jaccard-based penalty to further control solution diversity. A single objective function is optimized via stochastic gradient descent. The method is tested on 128 comprehensive experiments by a novel benchmarking framework designed to generate artificial problems with multiple sparse solutions of equal predictive properties. This allows us to measure the retrieval of ground truth features rather than only evaluating predictive performance -- characteristics more fitting to our practical needs. A comparative analysis shows that GEMSS consistently outperforms five prominent feature selection methods adapted through the ALFESE framework. Finally, we demonstrate practical usability through 3 challenging real-world datasets from metabolomics and physical chemistry: GEMSS successfully isolates multiple distinct yet quality solutions. GEMSS is available as a PyPI package 'gemss'. The corresponding repository github.com/kat-er-ina/gemss/ includes the full codebase and a free, no-code application GEMSS Explorer.

Many modern deep learning applications require balancing multiple objectives that are often conflicting. Examples include multi-task learning, fairness-aware learning, and the alignment of Large Language Models (LLMs). This leads to multi-objective deep learning, which tries to find optimal trade-offs or Pareto-optimal solutions by adapting mathematical principles from the field of Multi-Objective Optimization (MOO). However, directly applying gradient-based MOO techniques to deep neural networks presents unique challenges, including high computational costs, optimization instability, and the difficulty of effectively incorporating user preferences. This paper provides a comprehensive survey of gradient-based techniques for multi-objective deep learning. We systematically categorize existing algorithms based on their outputs: (i) methods that find a single, well-balanced solution, (ii) methods that generate a finite set of diverse Pareto-optimal solutions, and (iii) methods that learn a continuous Pareto set of solutions. In addition to this taxonomy, the survey covers theoretical analyses, key applications, practical resources, and highlights open challenges and promising directions for future research. A comprehensive list of multi-objective deep learning algorithms is available at https://github.com/Baijiong-Lin/Awesome-Multi-Objective-Deep-Learning.

Direct Preference Optimization (DPO) has become a popular approach for aligning language models using pairwise preferences. However, in practical post-training pipelines, on-policy generation typically yields multiple candidate responses per prompt, which are scored by a reward model to guide learning. In this setting, we propose Multi-Preference Optimization (MPO), a generalization of DPO that optimizes over entire sets of responses by extending the Bradley-Terry model to groupwise comparisons between chosen and rejected sets. To further enhance learning, MPO employs deviation-based weighting, which emphasizes outlier responses that deviate most from the mean reward, effectively inducing a self-paced curriculum. We theoretically prove that MPO reduces alignment bias at a rate of Oleft(1{n}right) with respect to the number of responses per query. Empirically, MPO achieves state-of-the-art performance on the UltraFeedback benchmark and yields up to sim 17.5% improvement over the state-of-the-art baseline in length-controlled win rate on AlpacaEval2, establishing a new baseline for preference-based alignment

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".

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.

The design of functional materials with desired properties is essential in driving technological advances in areas like energy storage, catalysis, and carbon capture. Generative models provide a new paradigm for materials design by directly generating entirely novel materials given desired property constraints. Despite recent progress, current generative models have low success rate in proposing stable crystals, or can only satisfy a very limited set of property constraints. Here, we present MatterGen, a model that generates stable, diverse inorganic materials across the periodic table and can further be fine-tuned to steer the generation towards a broad range of property constraints. To enable this, we introduce a new diffusion-based generative process that produces crystalline structures by gradually refining atom types, coordinates, and the periodic lattice. We further introduce adapter modules to enable fine-tuning towards any given property constraints with a labeled dataset. Compared to prior generative models, structures produced by MatterGen are more than twice as likely to be novel and stable, and more than 15 times closer to the local energy minimum. After fine-tuning, MatterGen successfully generates stable, novel materials with desired chemistry, symmetry, as well as mechanical, electronic and magnetic properties. Finally, we demonstrate multi-property materials design capabilities by proposing structures that have both high magnetic density and a chemical composition with low supply-chain risk. We believe that the quality of generated materials and the breadth of MatterGen's capabilities represent a major advancement towards creating a universal generative model for materials design.

Designing neural networks typically relies on manual trial and error or a neural architecture search (NAS) followed by weight training. The former is time-consuming and labor-intensive, while the latter often discretizes architecture search and weight optimization. In this paper, we propose a fundamentally different approach that simultaneously optimizes both the architecture and the weights of a neural network. Our framework first trains a universal multi-scale autoencoder that embeds both architectural and parametric information into a continuous latent space, where functionally similar neural networks are mapped closer together. Given a dataset, we then randomly initialize a point in the embedding space and update it via gradient descent to obtain the optimal neural network, jointly optimizing its structure and weights. The optimization process incorporates sparsity and compactness penalties to promote efficient models. Experiments on synthetic regression tasks demonstrate that our method effectively discovers sparse and compact neural networks with strong performance.

Multiobjective combinatorial optimization (MOCO) problems can be found in many real-world applications. However, exactly solving these problems would be very challenging, particularly when they are NP-hard. Many handcrafted heuristic methods have been proposed to tackle different MOCO problems over the past decades. In this work, we generalize the idea of neural combinatorial optimization, and develop a learning-based approach to approximate the whole Pareto set for a given MOCO problem without further search procedure. We propose a single preference-conditioned model to directly generate approximate Pareto solutions for any trade-off preference, and design an efficient multiobjective reinforcement learning algorithm to train this model. Our proposed method can be treated as a learning-based extension for the widely-used decomposition-based multiobjective evolutionary algorithm (MOEA/D). It uses a single model to accommodate all the possible preferences, whereas other methods use a finite number of solutions to approximate the Pareto set. Experimental results show that our proposed method significantly outperforms some other methods on the multiobjective traveling salesman problem, multiobjective vehicle routing problem, and multiobjective knapsack problem in terms of solution quality, speed, and model efficiency.

Optimization plays a costly and crucial role in developing machine learning systems. In learned optimizers, the few hyperparameters of commonly used hand-designed optimizers, e.g. Adam or SGD, are replaced with flexible parametric functions. The parameters of these functions are then optimized so that the resulting learned optimizer minimizes a target loss on a chosen class of models. Learned optimizers can both reduce the number of required training steps and improve the final test loss. However, they can be expensive to train, and once trained can be expensive to use due to computational and memory overhead for the optimizer itself. In this work, we identify and quantify the design features governing the memory, compute, and performance trade-offs for many learned and hand-designed optimizers. We further leverage our analysis to construct a learned optimizer that is both faster and more memory efficient than previous work. Our model and training code are open source.

Real-valued functions on geometric data -- such as node attributes on a graph -- can be optimized using descriptors from persistent homology, allowing the user to incorporate topological terms in the loss function. When optimizing a single real-valued function (the one-parameter setting), there is a canonical choice of descriptor for persistent homology: the barcode. The operation mapping a real-valued function to its barcode is differentiable almost everywhere, and the convergence of gradient descent for losses using barcodes is relatively well understood. When optimizing a vector-valued function (the multiparameter setting), there is no unique choice of descriptor for multiparameter persistent homology, and many distinct descriptors have been proposed. This calls for the development of a general framework for differentiability and optimization that applies to a wide range of multiparameter homological descriptors. In this article, we develop such a framework and show that it encompasses well-known descriptors of different flavors, such as signed barcodes and the multiparameter persistence landscape. We complement the theory with numerical experiments supporting the idea that optimizing multiparameter homological descriptors can lead to improved performances compared to optimizing one-parameter descriptors, even when using the simplest and most efficiently computable multiparameter descriptors.

Traditional approaches to portfolio optimization, often rooted in Modern Portfolio Theory and solved via quadratic programming or evolutionary algorithms, struggle with scalability or flexibility, especially in scenarios involving complex constraints, large datasets and/or multiple conflicting objectives. To address these challenges, we introduce a benchmark framework for multi-objective portfolio optimization (MPO) using gradient descent with automatic differentiation. Our method supports any optimization objective, such as minimizing risk measures (e.g., CVaR) or maximizing Sharpe ratio, along with realistic constraints, such as tracking error limits, UCITS regulations, or asset group restrictions. We have evaluated our framework across six experimental scenarios, from single-objective setups to complex multi-objective cases, and have compared its performance against standard solvers like CVXPY and SKFOLIO. Our results show that our method achieves competitive performance while offering enhanced flexibility for modeling multiple objectives and constraints. We aim to provide a practical and extensible tool for researchers and practitioners exploring advanced portfolio optimization problems in real-world conditions.

In this paper, we introduce a novel theoretical framework for multi-task regression, applying random matrix theory to provide precise performance estimations, under high-dimensional, non-Gaussian data distributions. We formulate a multi-task optimization problem as a regularization technique to enable single-task models to leverage multi-task learning information. We derive a closed-form solution for multi-task optimization in the context of linear models. Our analysis provides valuable insights by linking the multi-task learning performance to various model statistics such as raw data covariances, signal-generating hyperplanes, noise levels, as well as the size and number of datasets. We finally propose a consistent estimation of training and testing errors, thereby offering a robust foundation for hyperparameter optimization in multi-task regression scenarios. Experimental validations on both synthetic and real-world datasets in regression and multivariate time series forecasting demonstrate improvements on univariate models, incorporating our method into the training loss and thus leveraging multivariate information.

We introduce InVirtuoGen, a discrete flow generative model for fragmented SMILES for de novo and fragment-constrained generation, and target-property/lead optimization of small molecules. The model learns to transform a uniform source over all possible tokens into the data distribution. Unlike masked models, its training loss accounts for predictions on all sequence positions at every denoising step, shifting the generation paradigm from completion to refinement, and decoupling the number of sampling steps from the sequence length. For de novo generation, InVirtuoGen achieves a stronger quality-diversity pareto frontier than prior fragment-based models and competitive performance on fragment-constrained tasks. For property and lead optimization, we propose a hybrid scheme that combines a genetic algorithm with a Proximal Property Optimization fine-tuning strategy adapted to discrete flows. Our approach sets a new state-of-the-art on the Practical Molecular Optimization benchmark, measured by top-10 AUC across tasks, and yields higher docking scores in lead optimization than previous baselines. InVirtuoGen thus establishes a versatile generative foundation for drug discovery, from early hit finding to multi-objective lead optimization. We further contribute to open science by releasing pretrained checkpoints and code, making our results fully reproduciblehttps://github.com/invirtuolabs/InVirtuoGen_results.

Text-to-image models produce images that align well with natural language prompts, but compositional generation has long been a central challenge. Models often struggle to satisfy multiple concepts within a single prompt, frequently omitting some concepts and resulting in partial success. Such failures highlight the difficulty of jointly optimizing multiple concepts during reward optimization, where competing concepts can interfere with one another. To address this limitation, we propose Correlation-Weighted Multi-Reward Optimization (\ours), a framework that leverages the correlation structure among concept rewards to adaptively weight each attribute concept in optimization. By accounting for interactions among concepts, \ours balances competing reward signals and emphasizes concepts that are partially satisfied yet inconsistently generated across samples, improving compositional generation. Specifically, we decompose multi-concept prompts into pre-defined concept groups (\eg, objects, attributes, and relations) and obtain reward signals from dedicated reward models for each concept. We then adaptively reweight these rewards, assigning higher weights to conflicting or hard-to-satisfy concepts using correlation-based difficulty estimation. By focusing optimization on the most challenging concepts within each group, \ours encourages the model to consistently satisfy all requested attributes simultaneously. We apply our approach to train state-of-the-art diffusion models, SD3.5 and FLUX.1-dev, and demonstrate consistent improvements on challenging multi-concept benchmarks, including ConceptMix, GenEval 2, and T2I-CompBench.

Many optimization problems are inherently multi-objective. To address them, we formalize Jacobian descent (JD), a direct generalization of gradient descent for vector-valued functions. Each step of this algorithm relies on a Jacobian matrix consisting of one gradient per objective. The aggregator, responsible for reducing this matrix into an update vector, characterizes JD. While the multi-task learning literature already contains a variety of aggregators, they often lack some natural properties. In particular, the update should not conflict with any objective and should scale proportionally to the norm of each gradient. We propose a new aggregator specifically designed to satisfy this. Emphasizing conflict between objectives, we then highlight direct applications for our methods. Most notably, we introduce instance-wise risk minimization (IWRM), a learning paradigm in which the loss of each training example is considered a separate objective. On simple image classification tasks, IWRM exhibits promising results compared to the direct minimization of the average loss. The performance of our aggregator in those experiments also corroborates our theoretical findings. Lastly, as speed is the main limitation of JD, we provide a path towards a more efficient implementation.

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).

Sequential decision-making problems with multiple objectives arise naturally in practice and pose unique challenges for research in decision-theoretic planning and learning, which has largely focused on single-objective settings. This article surveys algorithms designed for sequential decision-making problems with multiple objectives. Though there is a growing body of literature on this subject, little of it makes explicit under what circumstances special methods are needed to solve multi-objective problems. Therefore, we identify three distinct scenarios in which converting such a problem to a single-objective one is impossible, infeasible, or undesirable. Furthermore, we propose a taxonomy that classifies multi-objective methods according to the applicable scenario, the nature of the scalarization function (which projects multi-objective values to scalar ones), and the type of policies considered. We show how these factors determine the nature of an optimal solution, which can be a single policy, a convex hull, or a Pareto front. Using this taxonomy, we survey the literature on multi-objective methods for planning and learning. Finally, we discuss key applications of such methods and outline opportunities for future work.

Image coding for multi-task applications, catering to both human perception and machine vision, has been extensively investigated. Existing methods often rely on multiple task-specific encoder-decoder pairs, leading to high overhead of parameter and bitrate usage, or face challenges in multi-objective optimization under a unified representation, failing to achieve both performance and efficiency. To this end, we propose Multi-Path Aggregation (MPA) integrated into existing coding models for joint human-machine vision, unifying the feature representation with an all-in-one architecture. MPA employs a predictor to allocate latent features among task-specific paths based on feature importance varied across tasks, maximizing the utility of shared features while preserving task-specific features for subsequent refinement. Leveraging feature correlations, we develop a two-stage optimization strategy to alleviate multi-task performance degradation. Upon the reuse of shared features, as low as 1.89% parameters are further augmented and fine-tuned for a specific task, which completely avoids extensive optimization of the entire model. Experimental results show that MPA achieves performance comparable to state-of-the-art methods in both task-specific and multi-objective optimization across human viewing and machine analysis tasks. Moreover, our all-in-one design supports seamless transitions between human- and machine-oriented reconstruction, enabling task-controllable interpretation without altering the unified model. Code is available at https://github.com/NJUVISION/MPA.

Learning high-quality feature embeddings efficiently and effectively is critical for the performance of web-scale machine learning systems. A typical model ingests hundreds of features with vocabularies on the order of millions to billions of tokens. The standard approach is to represent each feature value as a d-dimensional embedding, introducing hundreds of billions of parameters for extremely high-cardinality features. This bottleneck has led to substantial progress in alternative embedding algorithms. Many of these methods, however, make the assumption that each feature uses an independent embedding table. This work introduces a simple yet highly effective framework, Feature Multiplexing, where one single representation space is used across many different categorical features. Our theoretical and empirical analysis reveals that multiplexed embeddings can be decomposed into components from each constituent feature, allowing models to distinguish between features. We show that multiplexed representations lead to Pareto-optimal parameter-accuracy tradeoffs for three public benchmark datasets. Further, we propose a highly practical approach called Unified Embedding with three major benefits: simplified feature configuration, strong adaptation to dynamic data distributions, and compatibility with modern hardware. Unified embedding gives significant improvements in offline and online metrics compared to highly competitive baselines across five web-scale search, ads, and recommender systems, where it serves billions of users across the world in industry-leading products.

Many state-of-the-art hyperparameter optimization (HPO) algorithms rely on model-based optimizers that learn surrogate models of the target function to guide the search. Gaussian processes are the de facto surrogate model due to their ability to capture uncertainty but they make strong assumptions about the observation noise, which might not be warranted in practice. In this work, we propose to leverage conformalized quantile regression which makes minimal assumptions about the observation noise and, as a result, models the target function in a more realistic and robust fashion which translates to quicker HPO convergence on empirical benchmarks. To apply our method in a multi-fidelity setting, we propose a simple, yet effective, technique that aggregates observed results across different resource levels and outperforms conventional methods across many empirical tasks.

Topology optimization (TO) provides a principled mathematical approach for optimizing the performance of a structure by designing its material spatial distribution in a pre-defined domain and subject to a set of constraints. The majority of existing TO approaches leverage numerical solvers for design evaluations during the optimization and hence have a nested nature and rely on discretizing the design variables. Contrary to these approaches, herein we develop a new class of TO methods based on the framework of Gaussian processes (GPs) whose mean functions are parameterized via deep neural networks. Specifically, we place GP priors on all design and state variables to represent them via parameterized continuous functions. These GPs share a deep neural network as their mean function but have as many independent kernels as there are state and design variables. We estimate all the parameters of our model in a single for loop that optimizes a penalized version of the performance metric where the penalty terms correspond to the state equations and design constraints. Attractive features of our approach include (1) having a built-in continuation nature since the performance metric is optimized at the same time that the state equations are solved, and (2) being discretization-invariant and accommodating complex domains and topologies. To test our method against conventional TO approaches implemented in commercial software, we evaluate it on four problems involving the minimization of dissipated power in Stokes flow. The results indicate that our approach does not need filtering techniques, has consistent computational costs, and is highly robust against random initializations and problem setup.

Multi-preference optimization enriches language-model alignment beyond pairwise preferences by contrasting entire sets of helpful and undesired responses, thereby enabling richer training signals for large language models. During self-play alignment, these models often produce numerous candidate answers per query, rendering it computationally infeasible to include all responses in the training objective. In this work, we propose Active Multi-Preference Optimization (AMPO), a novel approach that combines on-policy generation, a multi-preference group-contrastive loss, and active subset selection. Specifically, we score and embed large candidate pools of responses and then select a small, yet informative, subset that covers reward extremes and distinct semantic clusters for preference optimization. Our contrastive training scheme is capable of identifying not only the best and worst answers but also subtle, underexplored modes that are crucial for robust alignment. Theoretically, we provide guarantees for expected reward maximization using our active selection method, and empirically, AMPO achieves state-of-the-art results on AlpacaEval using Llama 8B.

Developing efficient multi-objective optimization methods to compute the Pareto set of optimal compromises between conflicting objectives remains a key challenge, especially for large-scale and expensive problems. To bridge this gap, we introduce SPREAD, a generative framework based on Denoising Diffusion Probabilistic Models (DDPMs). SPREAD first learns a conditional diffusion process over points sampled from the decision space and then, at each reverse diffusion step, refines candidates via a sampling scheme that uses an adaptive multiple gradient descent-inspired update for fast convergence alongside a Gaussian RBF-based repulsion term for diversity. Empirical results on multi-objective optimization benchmarks, including offline and Bayesian surrogate-based settings, show that SPREAD matches or exceeds leading baselines in efficiency, scalability, and Pareto front coverage.

Deep Learning (DL) has advanced various fields by extracting complex patterns from large datasets. However, the computational demands of DL models pose environmental and resource challenges. Deep Shift Neural Networks (DSNNs) present a solution by leveraging shift operations to reduce computational complexity at inference. Compared to common DNNs, DSNNs are still less well understood and less well optimized. By leveraging AutoML techniques, we provide valuable insights into the potential of DSNNs and how to design them in a better way. We focus on image classification, a core task in computer vision, especially in low-resource environments. Since we consider complementary objectives such as accuracy and energy consumption, we combine state-of-the-art multi-fidelity (MF) hyperparameter optimization (HPO) with multi-objective optimization to find a set of Pareto optimal trade-offs on how to design DSNNs. Our approach led to significantly better configurations of DSNNs regarding loss and emissions compared to default DSNNs. This includes simultaneously increasing performance by about 20% and reducing emissions, in some cases by more than 60%. Investigating the behavior of quantized networks in terms of both emissions and accuracy, our experiments reveal surprising model-specific trade-offs, yielding the greatest energy savings. For example, in contrast to common expectations, quantizing smaller portions of the network with low precision can be optimal with respect to energy consumption while retaining or improving performance. We corroborated these findings across multiple backbone architectures, highlighting important nuances in quantization strategies and offering an automated approach to balancing energy efficiency and model performance.

Choosing which properties of the data to use as input to multivariate decision algorithms -- a.k.a. feature selection -- is an important step in solving any problem with machine learning. While there is a clear trend towards training sophisticated deep networks on large numbers of relatively unprocessed inputs (so-called automated feature engineering), for many tasks in physics, sets of theoretically well-motivated and well-understood features already exist. Working with such features can bring many benefits, including greater interpretability, reduced training and run time, and enhanced stability and robustness. We develop a new feature selection method based on Distance Correlation (DisCo), and demonstrate its effectiveness on the tasks of boosted top- and W-tagging. Using our method to select features from a set of over 7,000 energy flow polynomials, we show that we can match the performance of much deeper architectures, by using only ten features and two orders-of-magnitude fewer model parameters.

Foundation models have been transformational in machine learning fields such as natural language processing and computer vision. Similar success in atomic property prediction has been limited due to the challenges of training effective models across multiple chemical domains. To address this, we introduce Joint Multi-domain Pre-training (JMP), a supervised pre-training strategy that simultaneously trains on multiple datasets from different chemical domains, treating each dataset as a unique pre-training task within a multi-task framework. Our combined training dataset consists of sim120M systems from OC20, OC22, ANI-1x, and Transition-1x. We evaluate performance and generalization by fine-tuning over a diverse set of downstream tasks and datasets including: QM9, rMD17, MatBench, QMOF, SPICE, and MD22. JMP demonstrates an average improvement of 59% over training from scratch, and matches or sets state-of-the-art on 34 out of 40 tasks. Our work highlights the potential of pre-training strategies that utilize diverse data to advance property prediction across chemical domains, especially for low-data tasks.

Contrastive Learning (CL), a leading paradigm in Self-Supervised Learning (SSL), typically relies on pairs of data views generated through augmentation. While multiple augmentations per instance (more than two) improve generalization in supervised learning, current CL methods handle additional views suboptimally by simply aggregating different pairwise objectives. This approach suffers from four critical limitations: (L1) it utilizes multiple optimization terms per data point resulting to conflicting objectives, (L2) it fails to model all interactions across views and data points, (L3) it inherits fundamental limitations (e.g. alignment-uniformity coupling) from pairwise CL losses, and (L4) it prevents fully realizing the benefits of increased view multiplicity observed in supervised settings. We address these limitations through two novel loss functions: MV-InfoNCE, which extends InfoNCE to incorporate all possible view interactions simultaneously in one term per data point, and MV-DHEL, which decouples alignment from uniformity across views while scaling interaction complexity with view multiplicity. Both approaches are theoretically grounded - we prove they asymptotically optimize for alignment of all views and uniformity, providing principled extensions to multi-view contrastive learning. Our empirical results on ImageNet1K and three other datasets demonstrate that our methods consistently outperform existing multi-view approaches and effectively scale with increasing view multiplicity. We also apply our objectives to multimodal data and show that, in contrast to other contrastive objectives, they can scale beyond just two modalities. Most significantly, ablation studies reveal that MV-DHEL with five or more views effectively mitigates dimensionality collapse by fully utilizing the embedding space, thereby delivering multi-view benefits observed in supervised learning.

Second-order optimization has been developed to accelerate the training of deep neural networks and it is being applied to increasingly larger-scale models. In this study, towards training on further larger scales, we identify a specific parameterization for second-order optimization that promotes feature learning in a stable manner even if the network width increases significantly. Inspired by a maximal update parameterization, we consider a one-step update of the gradient and reveal the appropriate scales of hyperparameters including random initialization, learning rates, and damping terms. Our approach covers two major second-order optimization algorithms, K-FAC and Shampoo, and we demonstrate that our parameterization achieves higher generalization performance in feature learning. In particular, it enables us to transfer the hyperparameters across models with different widths.

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.

Multi-objective reinforcement learning (MORL) approaches have emerged to tackle many real-world problems with multiple conflicting objectives by maximizing a joint objective function weighted by a preference vector. These approaches find fixed customized policies corresponding to preference vectors specified during training. However, the design constraints and objectives typically change dynamically in real-life scenarios. Furthermore, storing a policy for each potential preference is not scalable. Hence, obtaining a set of Pareto front solutions for the entire preference space in a given domain with a single training is critical. To this end, we propose a novel MORL algorithm that trains a single universal network to cover the entire preference space scalable to continuous robotic tasks. The proposed approach, Preference-Driven MORL (PD-MORL), utilizes the preferences as guidance to update the network parameters. It also employs a novel parallelization approach to increase sample efficiency. We show that PD-MORL achieves up to 25% larger hypervolume for challenging continuous control tasks and uses an order of magnitude fewer trainable parameters compared to prior approaches.

Score Distillation Sampling (SDS) leverages pretrained 2D diffusion models to advance text-to-3D generation but neglects multi-view correlations, being prone to geometric inconsistencies and multi-face artifacts in the generated 3D content. In this work, we propose Coupled Score Distillation (CSD), a framework that couples multi-view joint distribution priors to ensure geometrically consistent 3D generation while enabling the stable and direct optimization of 3D Gaussian Splatting. Specifically, by reformulating the optimization as a multi-view joint optimization problem, we derive an effective optimization rule that effectively couples multi-view priors to guide optimization across different viewpoints while preserving the diversity of generated 3D assets. Additionally, we propose a framework that directly optimizes 3D Gaussian Splatting (3D-GS) with random initialization to generate geometrically consistent 3D content. We further employ a deformable tetrahedral grid, initialized from 3D-GS and refined through CSD, to produce high-quality, refined meshes. Quantitative and qualitative experimental results demonstrate the efficiency and competitive quality of our approach.

Large pretrained language models are widely used in downstream NLP tasks via task-specific fine-tuning, but such procedures can be costly. Recently, Parameter-Efficient Fine-Tuning (PEFT) methods have achieved strong task performance while updating a much smaller number of parameters compared to full model fine-tuning (FFT). However, it is non-trivial to make informed design choices on the PEFT configurations, such as their architecture, the number of tunable parameters, and even the layers in which the PEFT modules are inserted. Consequently, it is highly likely that the current, manually designed configurations are suboptimal in terms of their performance-efficiency trade-off. Inspired by advances in neural architecture search, we propose AutoPEFT for automatic PEFT configuration selection: we first design an expressive configuration search space with multiple representative PEFT modules as building blocks. Using multi-objective Bayesian optimisation in a low-cost setup, we then discover a Pareto-optimal set of configurations with strong performance-cost trade-offs across different numbers of parameters that are also highly transferable across different tasks. Empirically, on GLUE and SuperGLUE tasks, we show that AutoPEFT-discovered configurations significantly outperform existing PEFT methods and are on par or better than FFT, without incurring substantial training efficiency costs.

Multi-objective optimization involving Quadratic Unconstrained Binary Optimization (QUBO) problems arises in various domains. A fundamental challenge in this context is the effective balancing of multiple objectives, each potentially operating on very different scales. This imbalance introduces complications such as the selection of appropriate weights when scalarizing multiple objectives into a single objective function. In this paper, we propose a novel technique for scaling QUBO objectives that uses an exact computation of the variance of each individual QUBO objective. By scaling each objective to have unit variance, we align all objectives onto a common scale, thereby allowing for more balanced solutions to be found when scalarizing the objectives with equal weights, as well as potentially assisting in the search or choice of weights during scalarization. Finally, we demonstrate its advantages through empirical evaluations on various multi-objective optimization problems. Our results are noteworthy since manually selecting scalarization weights is cumbersome, and reliable, efficient solutions are scarce.

Given a set of K probability densities, we consider the multimarginal generative modeling problem of learning a joint distribution that recovers these densities as marginals. The structure of this joint distribution should identify multi-way correspondences among the prescribed marginals. We formalize an approach to this task within a generalization of the stochastic interpolant framework, leading to efficient learning algorithms built upon dynamical transport of measure. Our generative models are defined by velocity and score fields that can be characterized as the minimizers of simple quadratic objectives, and they are defined on a simplex that generalizes the time variable in the usual dynamical transport framework. The resulting transport on the simplex is influenced by all marginals, and we show that multi-way correspondences can be extracted. The identification of such correspondences has applications to style transfer, algorithmic fairness, and data decorruption. In addition, the multimarginal perspective enables an efficient algorithm for reducing the dynamical transport cost in the ordinary two-marginal setting. We demonstrate these capacities with several numerical examples.

In this paper we introduce Feature Gradients, a gradient-based search algorithm for feature selection. Our approach extends a recent result on the estimation of learnability in the sublinear data regime by showing that the calculation can be performed iteratively (i.e., in mini-batches) and in linear time and space with respect to both the number of features D and the sample size N . This, along with a discrete-to-continuous relaxation of the search domain, allows for an efficient, gradient-based search algorithm among feature subsets for very large datasets. Crucially, our algorithm is capable of finding higher-order correlations between features and targets for both the N > D and N < D regimes, as opposed to approaches that do not consider such interactions and/or only consider one regime. We provide experimental demonstration of the algorithm in small and large sample-and feature-size settings.

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.

Generative modeling has emerged as a promising approach for crystal structure discovery. However, existing LLM-based generative models struggle with low-level atomic precision, while diffusion-based methods fall short in integrating high-level scientific knowledge. As a result, generated structures are often invalid, unstable, or do not possess desirable properties. To address this gap, we propose CrystalReasoner (\method), an end-to-end LLM framework that generates crystal structures from natural language instructions through reasoning and alignment. \method introduces physical priors as thinking tokens, which include crystallographic symmetry, local coordination environments and predicted physical properties before generating atomic coordinates. This bridges the gap between natural language and 3D structures. \method then employs reinforcement learning (RL) with a multi-objective, dense reward function to align generation with physical validity, chemical consistency, and thermodynamic stability. For property-conditioned tasks, we design task-specific reward functions and train specialized models for discrete constraints (e.g., space group) and continuous properties (e.g., elasticity, thermal expansion). Empirical results demonstrate that compared to prior works and baselines without thinking traces or RL, \method obtains better performance on diverse metrics, triples S.U.N. ratio, and achieves better performance for property conditioned generation. \method also exhibits adaptive reasoning, increasing reasoning lengths as the number of atoms increases. Our work demonstrates the potential of leveraging thinking traces and RL for generating valid, stable, and property-conditioned crystal structures. Please see our work at https://crystalreasoner.github.io/ .

Multi-objective reinforcement learning (MORL) seeks to learn policies that balance multiple, often conflicting objectives. Although a single preference-conditioned policy is the most flexible and scalable solution, existing approaches remain brittle in practice, frequently failing to recover complete Pareto fronts. We show that this failure stems from two structural issues in current methods: destructive gradient interference caused by premature scalarization and representational collapse across the preference space. We introduce D^3PO, a PPO-based framework that reorganizes multi-objective policy optimization to address these issues directly. D^3PO preserves per-objective learning signals through a decomposed optimization pipeline and integrates preferences only after stabilization, enabling reliable credit assignment. In addition, a scaled diversity regularizer enforces sensitivity of policy behavior to preference changes, preventing collapse. Across standard MORL benchmarks, including high-dimensional and many-objective control tasks, D^3PO consistently discovers broader and higher-quality Pareto fronts than prior single- and multi-policy methods, matching or exceeding state-of-the-art hypervolume and expected utility while using a single deployable policy.

With the widespread adoption of machine learning systems, the need to curtail their behavior has become increasingly apparent. This is evidenced by recent advancements towards developing models that satisfy robustness, safety, and fairness requirements. These requirements can be imposed (with generalization guarantees) by formulating constrained learning problems that can then be tackled by dual ascent algorithms. Yet, though these algorithms converge in objective value, even in non-convex settings, they cannot guarantee that their outcome is feasible. Doing so requires randomizing over all iterates, which is impractical in virtually any modern applications. Still, final iterates have been observed to perform well in practice. In this work, we address this gap between theory and practice by characterizing the constraint violation of Lagrangian minimizers associated with optimal dual variables, despite lack of convexity. To do this, we leverage the fact that non-convex, finite-dimensional constrained learning problems can be seen as parametrizations of convex, functional problems. Our results show that rich parametrizations effectively mitigate the issue of feasibility in dual methods, shedding light on prior empirical successes of dual learning. We illustrate our findings in fair learning tasks.

Click-through prediction (CTR) models transform features into latent vectors and enumerate possible feature interactions to improve performance based on the input feature set. Therefore, when selecting an optimal feature set, we should consider the influence of both feature and its interaction. However, most previous works focus on either feature field selection or only select feature interaction based on the fixed feature set to produce the feature set. The former restricts search space to the feature field, which is too coarse to determine subtle features. They also do not filter useless feature interactions, leading to higher computation costs and degraded model performance. The latter identifies useful feature interaction from all available features, resulting in many redundant features in the feature set. In this paper, we propose a novel method named OptFS to address these problems. To unify the selection of feature and its interaction, we decompose the selection of each feature interaction into the selection of two correlated features. Such a decomposition makes the model end-to-end trainable given various feature interaction operations. By adopting feature-level search space, we set a learnable gate to determine whether each feature should be within the feature set. Because of the large-scale search space, we develop a learning-by-continuation training scheme to learn such gates. Hence, OptFS generates the feature set only containing features which improve the final prediction results. Experimentally, we evaluate OptFS on three public datasets, demonstrating OptFS can optimize feature sets which enhance the model performance and further reduce both the storage and computational cost.

In recent years, bilevel optimization (BLO) has attracted significant attention for its broad applications in machine learning. However, most existing works on BLO remain confined to the single-task setting and rely on the lower-level strong convexity assumption, which significantly restricts their applicability to modern machine learning problems of growing complexity. In this paper, we make the first attempt to extend BLO to the multi-task setting under a relaxed lower-level general convexity (LLGC) assumption. To this end, we reformulate the multi-task bilevel learning (MTBL) problem with LLGC into an equality constrained multi-objective optimization (ECMO) problem. However, ECMO itself is a new problem that has not yet been studied in the literature. To address this gap, we first establish a new Karush-Kuhn-Tucker (KKT)-based Pareto stationarity as the convergence criterion for ECMO algorithm design. Based on this foundation, we propose a weighted Chebyshev (WC)-penalty algorithm that achieves a finite-time convergence rate of O(ST^{-1{2}) to KKT-based Pareto stationarity in both deterministic and stochastic settings, where S denotes the number of objectives, and T is the total iterations. Moreover, by varying the preference vector over the S-dimensional simplex, our WC-penalty method systematically explores the Pareto front. Finally, solutions to the ECMO problem translate directly into solutions for the original MTBL problem, thereby closing the loop between these two foundational optimization frameworks.

A ubiquitous feature of data of our era is their extra-large sizes and dimensions. Analyzing such high-dimensional data poses significant challenges, since the feature dimension is often much larger than the sample size. This thesis introduces robust and computationally efficient methods to address several common challenges associated with high-dimensional data. In my first manuscript, I propose a coherent approach to variable screening that accommodates nonlinear associations. I develop a novel variable screening method that transcends traditional linear assumptions by leveraging mutual information, with an intended application in neuroimaging data. This approach allows for accurate identification of important variables by capturing nonlinear as well as linear relationships between the outcome and covariates. Building on this foundation, I develop new optimization methods for sparse estimation using nonconvex penalties in my second manuscript. These methods address notable challenges in current statistical computing practices, facilitating computationally efficient and robust analyses of complex datasets. The proposed method can be applied to a general class of optimization problems. In my third manuscript, I contribute to robust modeling of high-dimensional correlated observations by developing a mixed-effects model based on Tsallis power-law entropy maximization and discussed the theoretical properties of such distribution. This model surpasses the constraints of conventional Gaussian models by accommodating a broader class of distributions with enhanced robustness to outliers. Additionally, I develop a proximal nonlinear conjugate gradient algorithm that accelerates convergence while maintaining numerical stability, along with rigorous statistical properties for the proposed framework.

We report a series of deep learning models to solve complex forward and inverse design problems in molecular modeling and design. Using both diffusion models inspired by nonequilibrium thermodynamics and attention-based transformer architectures, we demonstrate a flexible framework to capture complex chemical structures. First trained on the QM9 dataset and a series of quantum mechanical properties (e.g. homo, lumo, free energy, heat capacity, etc.), we then generalize the model to study and design key properties of deep eutectic solvents. In addition to separate forward and inverse models, we also report an integrated fully prompt-based multi-task generative pretrained transformer model that solves multiple forward, inverse design, and prediction tasks, flexibly and within one model. We show that the multi-task generative model has the overall best performance and allows for flexible integration of multiple objectives, within one model, and for distinct chemistries, suggesting that synergies emerge during training of this large language model. Trained jointly in tasks related to the QM9 dataset and deep eutectic solvents (DESs), the model can predict various quantum mechanical properties and critical properties to achieve deep eutectic solvent behavior. Several novel combinations of DESs are proposed based on this framework.

We consider the problem of generating a large collection of initial guesses for local minima of multimodal non-convex continuous optimization problems. The goal is for these initial guesses to be high-quality (i.e., a numerical solver converges quickly) and diverse (i.e., represent many different local minima). Identifying multiple locally optimal solutions enables flexible downstream decision-making, but typically requires expensive global search. Existing data-driven methods predict initial guesses using only the final converged optima from offline solver runs, which discards information about the local neighborhoods of solutions and limits the available training data. We propose GLENS (Global Search via Learning from Solver Iterates), a data-efficient global search method that leverages intermediate solver iterates as free data augmentation. GLENS consists of two components: a neighborhood structure model that uses diffusion models to learn the local geometry around optima conditioned on problem parameters, and a solver behavior model that learns refinement directions to further guide samples towards nearby optima during diffusion sampling. Experiments on modified non-convex benchmark problems and a two-robot obstacle-avoidance navigation problem show that GLENS generates high-quality initial guesses while preserving the multimodal distribution of diverse local optima. The resulting initial guesses lead to faster solver convergence across different problem settings and solvers. We also analyze how key hyperparameter choices affect the performance.

Predictive multiplicity refers to the phenomenon in which classification tasks may admit multiple competing models that achieve almost-equally-optimal performance, yet generate conflicting outputs for individual samples. This presents significant concerns, as it can potentially result in systemic exclusion, inexplicable discrimination, and unfairness in practical applications. Measuring and mitigating predictive multiplicity, however, is computationally challenging due to the need to explore all such almost-equally-optimal models, known as the Rashomon set, in potentially huge hypothesis spaces. To address this challenge, we propose a novel framework that utilizes dropout techniques for exploring models in the Rashomon set. We provide rigorous theoretical derivations to connect the dropout parameters to properties of the Rashomon set, and empirically evaluate our framework through extensive experimentation. Numerical results show that our technique consistently outperforms baselines in terms of the effectiveness of predictive multiplicity metric estimation, with runtime speedup up to 20times sim 5000times. With efficient Rashomon set exploration and metric estimation, mitigation of predictive multiplicity is then achieved through dropout ensemble and model selection.

We consider function optimization as a sequential decision making problem under budget constraint. This constraint limits the number of objective function evaluations allowed during the optimization. We consider an algorithm inspired by a continuous version of a multi-armed bandit problem which attacks this optimization problem by solving the tradeoff between exploration (initial quasi-uniform search of the domain) and exploitation (local optimization around the potentially global maxima). We introduce the so-called Simultaneous Optimistic Optimization (SOO), a deterministic algorithm that works by domain partitioning. The benefit of such approach are the guarantees on the returned solution and the numerical efficiency of the algorithm. We present this machine learning approach to optimization, and provide the empirical assessment of SOO on the CEC'2014 competition on single objective real-parameter numerical optimization test-suite.

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/.

The goal of this article is to provide an introduction to the desirability function approach to multi-objective optimization (direct and surrogate model-based), and multi-objective hyperparameter tuning. This work is based on the paper by Kuhn (2016). It presents a `Python` implementation of Kuhn's `R` package `desirability`. The `Python` package `spotdesirability` is available as part of the `sequential parameter optimization` framework. After a brief introduction to the desirability function approach is presented, three examples are given that demonstrate how to use the desirability functions for classical optimization, surrogate-model based optimization, and hyperparameter tuning.

Machine learning models are often tuned by nesting optimization of model weights inside the optimization of hyperparameters. We give a method to collapse this nested optimization into joint stochastic optimization of weights and hyperparameters. Our process trains a neural network to output approximately optimal weights as a function of hyperparameters. We show that our technique converges to locally optimal weights and hyperparameters for sufficiently large hypernetworks. We compare this method to standard hyperparameter optimization strategies and demonstrate its effectiveness for tuning thousands of hyperparameters.

Understanding when learning is statistically possible yet computationally hard is a central challenge in high-dimensional statistics. In this work, we investigate this question in the context of single- and multi-index models, classes of functions widely studied as benchmarks to probe the ability of machine learning methods to discover features in high-dimensional data. Our main contribution is to show that a Noise Sensitivity Exponent (NSE) - a simple quantity determined by the activation function - governs the existence and magnitude of statistical-to-computational gaps within a broad regime of these models. We first establish that, in single-index models with large additive noise, the onset of a computational bottleneck is fully characterized by the NSE. We then demonstrate that the same exponent controls a statistical-computational gap in the specialization transition of large separable multi-index models, where individual components become learnable. Finally, in hierarchical multi-index models, we show that the NSE governs the optimal computational rate in which different directions are sequentially learned. Taken together, our results identify the NSE as a unifying property linking noise robustness, computational hardness, and feature specialization in high-dimensional learning.

SoftMax is a ubiquitous ingredient of modern machine learning algorithms. It maps an input vector onto a probability simplex and reweights the input by concentrating the probability mass at large entries. Yet, as a smooth approximation to the Argmax function, a significant amount of probability mass is distributed to other, residual entries, leading to poor interpretability and noise. Although sparsity can be achieved by a family of SoftMax variants, they often require an alternative loss function and do not preserve multi-modality. We show that this trade-off between multi-modality and sparsity limits the expressivity of SoftMax as well as its variants. We provide a solution to this tension between objectives by proposing a piece-wise differentiable function, termed MultiMax, which adaptively modulates the output distribution according to input entry range. Through comprehensive analysis and evaluation, we show that MultiMax successfully produces a distribution that supresses irrelevant entries while preserving multimodality, with benefits in image classification, language modeling and machine translation. The code is available at https://github.com/ZhouYuxuanYX/MultiMax.

Hyperparameter optimization (HPO) is crucial for fine-tuning machine learning models but can be computationally expensive. To reduce costs, Multi-fidelity HPO (MF-HPO) leverages intermediate accuracy levels in the learning process and discards low-performing models early on. We compared various representative MF-HPO methods against a simple baseline on classical benchmark data. The baseline involved discarding all models except the Top-K after training for only one epoch, followed by further training to select the best model. Surprisingly, this baseline achieved similar results to its counterparts, while requiring an order of magnitude less computation. Upon analyzing the learning curves of the benchmark data, we observed a few dominant learning curves, which explained the success of our baseline. This suggests that researchers should (1) always use the suggested baseline in benchmarks and (2) broaden the diversity of MF-HPO benchmarks to include more complex cases.

Learned optimization has emerged as a promising alternative to hand-crafted optimizers, with the potential to discover stronger learned update rules that enable faster, hyperparameter-free training of neural networks. A critical element for practically useful learned optimizers, that can be used off-the-shelf after meta-training, is strong meta-generalization: the ability to apply the optimizers to new tasks. Recent state-of-the-art work in learned optimizers, VeLO (Metz et al., 2022), requires a large number of highly diverse meta-training tasks along with massive computational resources, 4000 TPU months, to achieve meta-generalization. This makes further improvements to such learned optimizers impractical. In this work, we identify several key elements in learned optimizer architectures and meta-training procedures that can lead to strong meta-generalization. We also propose evaluation metrics to reliably assess quantitative performance of an optimizer at scale on a set of evaluation tasks. Our proposed approach, Celo, makes a significant leap in improving the meta-generalization performance of learned optimizers and also outperforms tuned state-of-the-art optimizers on a diverse set of out-of-distribution tasks, despite being meta-trained for just 24 GPU hours.

The computing demand of AI is growing at an unprecedented rate, but energy supply is not keeping pace. As a result, energy has become an expensive, contended resource that requires explicit management and optimization. Although recent works have made significant progress in large model training optimization, they focus only on a single aspect of energy consumption: dynamic or static energy. We find that fine-grained kernel scheduling and frequency scaling jointly and interdependently impact both dynamic and static energy consumption. Based on this finding, we design Kareus, a training system that pushes the time--energy tradeoff frontier by optimizing both aspects. Kareus decomposes the intractable joint optimization problem into local, partition-based subproblems. It then uses a multi-pass multi-objective optimization algorithm to find execution schedules that push the time--energy tradeoff frontier. Compared to the state of the art, Kareus reduces training energy by up to 28.3% at the same training time, or reduces training time by up to 27.5% at the same energy consumption.

Dynamic multi-objective optimization requires continuous tracking of moving Pareto fronts. Existing methods struggle with irregular mutations and data sparsity, primarily facing three challenges: the non-linear coupling of dynamic modes, negative transfer from outdated historical data, and the cold-start problem during environmental switches. To address these issues, this paper proposes a decoupled basis-vector-driven generative framework (DB-GEN). First, to resolve non-linear coupling, the framework employs the discrete wavelet transform to separate evolutionary trajectories into low-frequency trends and high-frequency details. Second, to mitigate negative transfer, it learns transferable basis vectors via sparse dictionary learning rather than directly memorizing historical instances. Recomposing these bases under a topology-aware contrastive constraint constructs a structured latent manifold. Finally, to overcome the cold-start problem, a surrogate-assisted search paradigm samples initial populations from this manifold. Pre-trained on 120 million solutions, DB-GEN performs direct online inference without retraining or fine-tuning. This zero-shot generation process executes in milliseconds, requiring approximately 0.2 seconds per environmental change. Experimental results demonstrate that DB-GEN improves tracking accuracy across various dynamic benchmarks compared to existing algorithms.

We apply preference learning to the task of language model-guided design of novel structural alloys. In contrast to prior work that focuses on generating stable inorganic crystals, our approach targets the synthesizeability of a specific structural class: BCC/B2 superalloys, an underexplored family of materials with potential applications in extreme environments. Using three open-weight models (LLaMA-3.1, Gemma-2, and OLMo-2), we demonstrate that language models can be optimized for multiple design objectives using a single, unified reward signal through Direct Preference Optimization (DPO). Unlike prior approaches that rely on heuristic or human-in-the-loop feedback (costly), our reward signal is derived from thermodynamic phase calculations, offering a scientifically grounded criterion for model tuning. To our knowledge, this is the first demonstration of preference-tuning a language model using physics-grounded feedback for structural alloy design. The resulting framework is general and extensible, providing a path forward for intelligent design-space exploration across a range of physical science domains.

Molecule generation is advancing rapidly in chemical discovery and drug design. Flow matching methods have recently set the state of the art (SOTA) in unconditional molecule generation, surpassing score-based diffusion models. However, diffusion models still lead in property-guided generation. In this work, we introduce PropMolFlow, a novel approach for property-guided molecule generation based on geometry-complete SE(3)-equivariant flow matching. Integrating five different property embedding methods with a Gaussian expansion of scalar properties, PropMolFlow outperforms previous SOTA diffusion models in conditional molecule generation across various properties while preserving the stability and validity of the generated molecules, consistent with its unconditional counterpart. Additionally, it enables faster inference with significantly fewer time steps compared to baseline models. We highlight the importance of validating the properties of generated molecules through DFT calculations performed at the same level of theory as the training data. Specifically, our analysis identifies properties that require DFT validation and others where a pretrained SE(3) geometric vector perceptron regressors provide sufficiently accurate predictions on generated molecules. Furthermore, we introduce a new property metric designed to assess the model's ability to propose molecules with underrepresented property values, assessing its capacity for out-of-distribution generalization. Our findings reveal shortcomings in existing structural metrics, which mistakenly validate open-shell molecules or molecules with invalid valence-charge configurations, underscoring the need for improved evaluation frameworks. Overall, this work paves the way for developing targeted property-guided generation methods, enhancing the design of molecular generative models for diverse applications.

Recent work reported that simple Bayesian optimization (BO) methods perform well for high-dimensional real-world tasks, seemingly contradicting prior work and tribal knowledge. This paper investigates why. We identify underlying challenges that arise in high-dimensional BO and explain why recent methods succeed. Our empirical analysis shows that vanishing gradients caused by Gaussian process (GP) initialization schemes play a major role in the failures of high-dimensional Bayesian optimization (HDBO) and that methods that promote local search behaviors are better suited for the task. We find that maximum likelihood estimation (MLE) of GP length scales suffices for state-of-the-art performance. Based on this, we propose a simple variant of MLE called MSR that leverages these findings to achieve state-of-the-art performance on a comprehensive set of real-world applications. We present targeted experiments to illustrate and confirm our findings.

Multi-negative preference optimization under the Plackett--Luce (PL) model extends Direct Preference Optimization (DPO) by leveraging comparative signals across one preferred and multiple rejected responses. However, optimizing over large negative pools is costly, and many candidates contribute redundant gradients due to their similar effects on policy updates. We introduce MASS-DPO, a multi-negative active sample selection method that derives a PL-specific Fisher-information objective for selecting compact, informative negative subsets within each prompt. The resulting log-determinant objective selects negatives that contribute complementary information for policy updates, yielding compact subsets that retain the full pool's information while reducing redundancy. In practice, this favors negatives whose gradients cover different update directions, reducing redundant signal from near-duplicate candidates while preserving the most useful training information. Across four benchmarks spanning recommendation and multiple-choice QA and three model families, MASS-DPO consistently exceeds or matches existing methods in accuracy, improves Recall/NDCG and margin-based optimization dynamics, and delivers stronger alignment with substantially fewer negatives.

This paper provides a pair similarity optimization viewpoint on deep feature learning, aiming to maximize the within-class similarity s_p and minimize the between-class similarity s_n. We find a majority of loss functions, including the triplet loss and the softmax plus cross-entropy loss, embed s_n and s_p into similarity pairs and seek to reduce (s_n-s_p). Such an optimization manner is inflexible, because the penalty strength on every single similarity score is restricted to be equal. Our intuition is that if a similarity score deviates far from the optimum, it should be emphasized. To this end, we simply re-weight each similarity to highlight the less-optimized similarity scores. It results in a Circle loss, which is named due to its circular decision boundary. The Circle loss has a unified formula for two elemental deep feature learning approaches, i.e. learning with class-level labels and pair-wise labels. Analytically, we show that the Circle loss offers a more flexible optimization approach towards a more definite convergence target, compared with the loss functions optimizing (s_n-s_p). Experimentally, we demonstrate the superiority of the Circle loss on a variety of deep feature learning tasks. On face recognition, person re-identification, as well as several fine-grained image retrieval datasets, the achieved performance is on par with the state of the art.

Dealing with multi-task trade-offs during inference can be addressed via Pareto Front Learning (PFL) methods that parameterize the Pareto Front with a single model, contrary to traditional Multi-Task Learning (MTL) approaches that optimize for a single trade-off which has to be decided prior to training. However, recent PFL methodologies suffer from limited scalability, slow convergence and excessive memory requirements compared to MTL approaches while exhibiting inconsistent mappings from preference space to objective space. In this paper, we introduce PaLoRA, a novel parameter-efficient method that augments the original model with task-specific low-rank adapters and continuously parameterizes the Pareto Front in their convex hull. Our approach dedicates the original model and the adapters towards learning general and task-specific features, respectively. Additionally, we propose a deterministic sampling schedule of preference vectors that reinforces this division of labor, enabling faster convergence and scalability to real world networks. Our experimental results show that PaLoRA outperforms MTL and PFL baselines across various datasets, scales to large networks and provides a continuous parameterization of the Pareto Front, reducing the memory overhead 23.8-31.7 times compared with competing PFL baselines in scene understanding benchmarks.

In recent years, a variety of gradient-based first-order methods have been developed to solve bi-level optimization problems for learning applications. However, theoretical guarantees of these existing approaches heavily rely on the simplification that for each fixed upper-level variable, the lower-level solution must be a singleton (a.k.a., Lower-Level Singleton, LLS). In this work, we first design a counter-example to illustrate the invalidation of such LLS condition. Then by formulating BLPs from the view point of optimistic bi-level and aggregating hierarchical objective information, we establish Bi-level Descent Aggregation (BDA), a flexible and modularized algorithmic framework for generic bi-level optimization. Theoretically, we derive a new methodology to prove the convergence of BDA without the LLS condition. Our investigations also demonstrate that BDA is indeed compatible to a verify of particular first-order computation modules. Additionally, as an interesting byproduct, we also improve these conventional first-order bi-level schemes (under the LLS simplification). Particularly, we establish their convergences with weaker assumptions. Extensive experiments justify our theoretical results and demonstrate the superiority of the proposed BDA for different tasks, including hyper-parameter optimization and meta learning.

Multi-objective optimization problems are ubiquitous in robotics, e.g., the optimization of a robot manipulation task requires a joint consideration of grasp pose configurations, collisions and joint limits. While some demands can be easily hand-designed, e.g., the smoothness of a trajectory, several task-specific objectives need to be learned from data. This work introduces a method for learning data-driven SE(3) cost functions as diffusion models. Diffusion models can represent highly-expressive multimodal distributions and exhibit proper gradients over the entire space due to their score-matching training objective. Learning costs as diffusion models allows their seamless integration with other costs into a single differentiable objective function, enabling joint gradient-based motion optimization. In this work, we focus on learning SE(3) diffusion models for 6DoF grasping, giving rise to a novel framework for joint grasp and motion optimization without needing to decouple grasp selection from trajectory generation. We evaluate the representation power of our SE(3) diffusion models w.r.t. classical generative models, and we showcase the superior performance of our proposed optimization framework in a series of simulated and real-world robotic manipulation tasks against representative baselines.

While large language models (LLMs) have emerged as a significant advancement in artificial intelligence, the hardware and computational costs for training LLMs are also significantly burdensome. Among the state-of-the-art optimizers, AdamW relies on diagonal curvature estimates and ignores structural properties, while Muon applies global spectral normalization at the expense of losing curvature information. In this study, we restriked manifold optimization methods for training LLMs, which may address both optimizers' limitations, while conventional manifold optimization methods have been largely overlooked due to the poor performance in large-scale model optimization. By innovatively projecting the momentum onto the tangent space of model parameters and constraining it on a rotational Oblique manifold, we propose a novel, powerful, and efficient optimizer **Mano** that is the first to bridge the performance gap between manifold optimization and modern optimizers. Extensive experiments on the LLaMA and Qwen3 models demonstrate that Mano consistently and significantly outperforms AdamW and Muon even with less memory consumption and computational complexity, respectively, suggesting an expanded Pareto frontier in terms of space and time efficiency.

Predicting multiple heterogeneous biological and medical targets is a challenge for traditional deep learning models. In contrast to single-task learning, in which a separate model is trained for each target, multi-task learning (MTL) optimizes a single model to predict multiple related targets simultaneously. To address this challenge, we propose the Multi-gate Mixture-of-Experts with Exclusivity (MMoEEx). Our work aims to tackle the heterogeneous MTL setting, in which the same model optimizes multiple tasks with different characteristics. Such a scenario can overwhelm current MTL approaches due to the challenges in balancing shared and task-specific representations and the need to optimize tasks with competing optimization paths. Our method makes two key contributions: first, we introduce an approach to induce more diversity among experts, thus creating representations more suitable for highly imbalanced and heterogenous MTL learning; second, we adopt a two-step optimization [6, 11] approach to balancing the tasks at the gradient level. We validate our method on three MTL benchmark datasets, including Medical Information Mart for Intensive Care (MIMIC-III) and PubChem BioAssay (PCBA).

Determining the optimal data mixture for large language model training remains a challenging problem with an outsized impact on performance. In practice, language model developers continue to rely on heuristic exploration since no learning-based approach has emerged as a reliable solution. In this work, we propose to view the selection of training data mixtures as a black-box hyperparameter optimization problem, for which Bayesian Optimization is a well-established class of appropriate algorithms. Firstly, we cast data mixture learning as a sequential decision-making problem, in which we aim to find a suitable trade-off between the computational cost of training exploratory (proxy-) models and final mixture performance. Secondly, we systematically explore the properties of transferring mixtures learned at a small scale to larger-scale experiments, providing insights and highlighting opportunities for research at a modest scale. By proposing Multi-fidelity Bayesian Optimization as a suitable method in this common scenario, we introduce a natural framework to balance experiment cost with model fit, avoiding the risks of overfitting to smaller scales while minimizing the number of experiments at high cost. We present results for pre-training and instruction finetuning across models ranging from 1 million to 7 billion parameters, varying from simple architectures to state-of-the-art models and benchmarks spanning dozens of datasets. We demonstrate consistently strong results relative to a wide range of baselines, resulting inspeed-ups of over 500% in determining the best data mixture on our largest experiments. In addition, we broaden access to research by sharing ADMIRE IFT Runs, a dataset of 460 full training & evaluation runs worth over 13,000 GPU hours, greatly reducing the cost of conducting research in this area.

Hardware-aware Neural Architecture Search approaches (HW-NAS) automate the design of deep learning architectures, tailored specifically to a given target hardware platform. Yet, these techniques demand substantial computational resources, primarily due to the expensive process of assessing the performance of identified architectures. To alleviate this problem, a recent direction in the literature has employed representation similarity metric for efficiently evaluating architecture performance. Nonetheless, since it is inherently a single objective method, it requires multiple runs to identify the optimal architecture set satisfying the diverse hardware cost constraints, thereby increasing the search cost. Furthermore, simply converting the single objective into a multi-objective approach results in an under-explored architectural search space. In this study, we propose a Multi-Objective method to address the HW-NAS problem, called MO-HDNAS, to identify the trade-off set of architectures in a single run with low computational cost. This is achieved by optimizing three objectives: maximizing the representation similarity metric, minimizing hardware cost, and maximizing the hardware cost diversity. The third objective, i.e. hardware cost diversity, is used to facilitate a better exploration of the architecture search space. Experimental results demonstrate the effectiveness of our proposed method in efficiently addressing the HW-NAS problem across six edge devices for the image classification task.

Solving partial differential equations (PDEs) with machine learning has recently attracted great attention, as PDEs are fundamental tools for modeling real-world systems that range from fundamental physical science to advanced engineering disciplines. Most real-world physical systems across various disciplines are actually involved in multiple coupled physical fields rather than a single field. However, previous machine learning studies mainly focused on solving single-field problems, but overlooked the importance and characteristics of multiphysics problems in real world. Multiphysics PDEs typically entail multiple strongly coupled variables, thereby introducing additional complexity and challenges, such as inter-field coupling. Both benchmarking and solving multiphysics problems with machine learning remain largely unexamined. To identify and address the emerging challenges in multiphysics problems, we mainly made three contributions in this work. First, we collect the first general multiphysics dataset, the Multiphysics Bench, that focuses on multiphysics PDE solving with machine learning. Multiphysics Bench is also the most comprehensive PDE dataset to date, featuring the broadest range of coupling types, the greatest diversity of PDE formulations, and the largest dataset scale. Second, we conduct the first systematic investigation on multiple representative learning-based PDE solvers, such as PINNs, FNO, DeepONet, and DiffusionPDE solvers, on multiphysics problems. Unfortunately, naively applying these existing solvers usually show very poor performance for solving multiphysics. Third, through extensive experiments and discussions, we report multiple insights and a bag of useful tricks for solving multiphysics with machine learning, motivating future directions in the study and simulation of complex, coupled physical systems.

Combinatorial optimization finds an optimal solution within a discrete set of variables and constraints. The field has seen tremendous progress both in research and industry. With the success of deep learning in the past decade, a recent trend in combinatorial optimization has been to improve state-of-the-art combinatorial optimization solvers by replacing key heuristic components with machine learning (ML) models. In this paper, we investigate two essential aspects of machine learning algorithms for combinatorial optimization: temporal characteristics and attention. We argue that for the task of variable selection in the branch-and-bound (B&B) algorithm, incorporating the temporal information as well as the bipartite graph attention improves the solver's performance. We support our claims with intuitions and numerical results over several standard datasets used in the literature and competitions. Code is available at: https://developer.huaweicloud.com/develop/aigallery/notebook/detail?id=047c6cf2-8463-40d7-b92f-7b2ca998e935

The loss functions of many learning problems contain multiple additive terms that can disagree and yield conflicting update directions. For Physics-Informed Neural Networks (PINNs), loss terms on initial/boundary conditions and physics equations are particularly interesting as they are well-established as highly difficult tasks. To improve learning the challenging multi-objective task posed by PINNs, we propose the ConFIG method, which provides conflict-free updates by ensuring a positive dot product between the final update and each loss-specific gradient. It also maintains consistent optimization rates for all loss terms and dynamically adjusts gradient magnitudes based on conflict levels. We additionally leverage momentum to accelerate optimizations by alternating the back-propagation of different loss terms. We provide a mathematical proof showing the convergence of the ConFIG method, and it is evaluated across a range of challenging PINN scenarios. ConFIG consistently shows superior performance and runtime compared to baseline methods. We also test the proposed method in a classic multi-task benchmark, where the ConFIG method likewise exhibits a highly promising performance. Source code is available at https://tum-pbs.github.io/ConFIG

In neural combinatorial optimization (CO), reinforcement learning (RL) can turn a deep neural net into a fast, powerful heuristic solver of NP-hard problems. This approach has a great potential in practical applications because it allows near-optimal solutions to be found without expert guides armed with substantial domain knowledge. We introduce Policy Optimization with Multiple Optima (POMO), an end-to-end approach for building such a heuristic solver. POMO is applicable to a wide range of CO problems. It is designed to exploit the symmetries in the representation of a CO solution. POMO uses a modified REINFORCE algorithm that forces diverse rollouts towards all optimal solutions. Empirically, the low-variance baseline of POMO makes RL training fast and stable, and it is more resistant to local minima compared to previous approaches. We also introduce a new augmentation-based inference method, which accompanies POMO nicely. We demonstrate the effectiveness of POMO by solving three popular NP-hard problems, namely, traveling salesman (TSP), capacitated vehicle routing (CVRP), and 0-1 knapsack (KP). For all three, our solver based on POMO shows a significant improvement in performance over all recent learned heuristics. In particular, we achieve the optimality gap of 0.14% with TSP100 while reducing inference time by more than an order of magnitude.

Architecture optimization, which is a technique for finding an efficient neural network that meets certain requirements, generally reduces to a set of multiple-choice selection problems among alternative sub-structures or parameters. The discrete nature of the selection problem, however, makes this optimization difficult. To tackle this problem we introduce a novel concept of a trainable gate function. The trainable gate function, which confers a differentiable property to discretevalued variables, allows us to directly optimize loss functions that include non-differentiable discrete values such as 0-1 selection. The proposed trainable gate can be applied to pruning. Pruning can be carried out simply by appending the proposed trainable gate functions to each intermediate output tensor followed by fine-tuning the overall model, using any gradient-based training methods. So the proposed method can jointly optimize the selection of the pruned channels while fine-tuning the weights of the pruned model at the same time. Our experimental results demonstrate that the proposed method efficiently optimizes arbitrary neural networks in various tasks such as image classification, style transfer, optical flow estimation, and neural machine translation.

Popular machine learning approaches forgo second-order information due to the difficulty of computing curvature in high dimensions. We present FOSI, a novel meta-algorithm that improves the performance of any base first-order optimizer by efficiently incorporating second-order information during the optimization process. In each iteration, FOSI implicitly splits the function into two quadratic functions defined on orthogonal subspaces, then uses a second-order method to minimize the first, and the base optimizer to minimize the other. We formally analyze FOSI's convergence and the conditions under which it improves a base optimizer. Our empirical evaluation demonstrates that FOSI improves the convergence rate and optimization time of first-order methods such as Heavy-Ball and Adam, and outperforms second-order methods (K-FAC and L-BFGS).

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.

Optimizer selection for large-scale model training has become a system-level design decision constrained jointly by compute, memory, tuning budget, and task diversity, yet the landscape of over one hundred methods remains fragmented. We therefore present OmniOpt, a unified survey and benchmark cookbook of optimizers for the research community. OmniOpt rests on four coupled components. First, we treat every optimizer update as a structured transformation through a five-stage meta-pipeline, and show that most methods engage only one or two of these stages. Second, we use norm-constrained linear minimization oracles (LMOs) to unify different optimizers. Third, these two views ground a dual-dimension taxonomy, one dimension assigning each method to a mechanism family and the other recording the measurable training objectives it aims to improve. Fourth, and at the core of this paper, we instantiate the full taxonomy in a unified cross-domain benchmark spanning representative optimizers, model scales, and training regimes from language model pretraining to image classification, systematically analyzing each method family across multiple effect objectives and laying out their trade-offs. OmniOpt thus supplies the research community with an operational coordinate system for selecting optimizers under explicit mechanism and objective assumptions, and charts a direction for the future development of the optimizer community.

Recent advances in language models have enabled framing molecule generation as sequence modeling. However, existing approaches often rely on single-objective reinforcement learning, limiting their applicability to real-world drug design, where multiple competing properties must be optimized. Traditional multi-objective reinforcement learning (MORL) methods require costly retraining for each new objective combination, making rapid exploration of trade-offs impractical. To overcome these limitations, we introduce Mol-MoE, a mixture-of-experts (MoE) architecture that enables efficient test-time steering of molecule generation without retraining. Central to our approach is a preference-based router training objective that incentivizes the router to combine experts in a way that aligns with user-specified trade-offs. This provides improved flexibility in exploring the chemical property space at test time, facilitating rapid trade-off exploration. Benchmarking against state-of-the-art methods, we show that Mol-MoE achieves superior sample quality and steerability.

Consistency-based generative models like Shortcut and MeanFlow achieve impressive results via a target-aware design for solving the Probability Flow ODE (PF-ODE). Typically, such methods introduce a target time r alongside the current time t to modulate outputs between a local multi-step derivative (r = t) and a global few-step integral (r = 0). However, the conventional "one input, one output" paradigm enforces a partition of the training budget, often allocating a significant portion (e.g., 75% in MeanFlow) solely to the multi-step objective for stability. This separation forces a trade-off: allocating sufficient samples to the multi-step objective leaves the few-step generation undertrained, which harms convergence and limits scalability. To this end, we propose Duality Models (DuMo) via a "one input, dual output" paradigm. Using a shared backbone with dual heads, DuMo simultaneously predicts velocity v_t and flow-map u_t from a single input x_t. This applies geometric constraints from the multi-step objective to every sample, bounding the few-step estimation without separating training objectives, thereby significantly improving stability and efficiency. On ImageNet 256 times 256, a 679M Diffusion Transformer with SD-VAE achieves a state-of-the-art (SOTA) FID of 1.79 in just 2 steps. Code is available at: https://github.com/LINs-lab/DuMo

We introduce a gradient-based approach for the problem of Bayesian optimal experimental design to learn causal models in a batch setting -- a critical component for causal discovery from finite data where interventions can be costly or risky. Existing methods rely on greedy approximations to construct a batch of experiments while using black-box methods to optimize over a single target-state pair to intervene with. In this work, we completely dispose of the black-box optimization techniques and greedy heuristics and instead propose a conceptually simple end-to-end gradient-based optimization procedure to acquire a set of optimal intervention target-state pairs. Such a procedure enables parameterization of the design space to efficiently optimize over a batch of multi-target-state interventions, a setting which has hitherto not been explored due to its complexity. We demonstrate that our proposed method outperforms baselines and existing acquisition strategies in both single-target and multi-target settings across a number of synthetic datasets.

Population Based Training (PBT) is an efficient hyperparameter optimization algorithm. PBT is a single-objective algorithm, but many real-world hyperparameter optimization problems involve two or more conflicting objectives. In this work, we therefore introduce a multi-objective version of PBT, MO-PBT. Our experiments on diverse multi-objective hyperparameter optimization problems (Precision/Recall, Accuracy/Fairness, Accuracy/Adversarial Robustness) show that MO-PBT outperforms random search, single-objective PBT, and the state-of-the-art multi-objective hyperparameter optimization algorithm MO-ASHA.

Lagrangian Relaxation (LR) is a powerful technique for solving large-scale Mixed Integer Linear Programming (MILP), particularly those with decomposable structures, such as vehicle routing or unit commitment problems. By relaxing the coupling constraints, LR enables parallel subproblem solving and often yields tighter dual bounds than standard linear programming relaxations, which is crucial for efficient branch-and-bound pruning. While recent empirical work has shown promising results using machine learning to predict these multipliers, a theoretical understanding of such methods remains an open question. In this work, we bridge this gap by analyzing the problem of learning LR through the lens of Data-driven Algorithm Design, i.e., a statistical learning problem over a distribution of problem instances. Our contributions are as follows: first, we derive a generalization bound of O(s^{1.5}/N) for the learned multipliers, where s is the number of coupling constraints and N is the sample size. Second, we provide a minimax lower-bound of Ω(s/N), proving that a linear dependency is unavoidable. Third, we constructively close this theoretical gap by proving that Stochastic Gradient Ascent (SGA) with averaging achieves the minimax optimal rate Θ(s/N). Finally, we extend our framework to the learning-to-warm-start setting, proving that it achieves a fast, minimax-optimal rate of Θ(s/N) and establishing a theoretical advantage over direct multiplier prediction.

Multi-task optimization is a powerful approach for solving a large number of tasks in parallel. However, existing algorithms face distinct limitations: Population-based methods scale poorly and remain underexplored for large task sets. Approaches that do scale beyond a thousand tasks are mostly MAP-Elites variants and rely on a fixed, discretized archive that disregards the topology of the task space. We introduce MONET (Multi-Task Optimization over Networks of Tasks), a multi-task optimization algorithm that models the task space as a graph: tasks are nodes, and edges connect tasks in the task parameter space. This representation enables knowledge transfer between tasks and remains tractable for high-dimensional problems while exploiting the topology of the task space. MONET combines social learning, which generates candidates from neighboring nodes via crossover, with individual learning, which refines a node's own solution independently via mutation. We evaluate MONET on four domains (archery, arm, and cartpole with 5,000 tasks each; hexapod with 2,000 tasks) and show that it matches or exceeds the performance of existing MAP-Elites-based baselines across all four domains.

Modern optimization in experimental chemistry employs algorithmic search through black-box parameter spaces. Here we demonstrate that pre-trained knowledge in large language models (LLMs) fundamentally changes this paradigm. Using six fully enumerated categorical reaction datasets (768 - 5,684 experiments), we benchmark LLM-guided optimization (LLM-GO) against Bayesian optimization (BO) and random sampling. Frontier LLMs consistently match or exceed BO performance across five single-objective datasets, with advantages growing as parameter complexity increases and high-performing conditions become scarce (<5% of space). BO retains superiority only for explicit multi-objective trade-offs. To understand these contrasting behaviors, we introduce a topology-agnostic information theory framework quantifying sampling diversity throughout optimization campaigns. This analysis reveals that LLMs maintain systematically higher exploration entropy than BO across all datasets while achieving superior performance, with advantages most pronounced in solution-scarce parameter spaces where high-entropy exploration typically fails - suggesting that pre-trained domain knowledge enables more effective navigation of chemical parameter space rather than replacing structured exploration strategies. To enable transparent benchmarking and community validation, we release Iron Mind (https://gomes.andrew.cmu.edu/iron-mind), a no-code platform for side-by-side evaluation of human, algorithmic, and LLM optimization campaigns with public leaderboards and complete trajectories. Our findings establish that LLM-GO excels precisely where traditional methods struggle: complex categorical spaces requiring domain understanding rather than mathematical optimization.

We consider minimizing functions for which it is expensive to compute the (possibly stochastic) gradient. Such functions are prevalent in reinforcement learning, imitation learning and adversarial training. Our target optimization framework uses the (expensive) gradient computation to construct surrogate functions in a target space (e.g. the logits output by a linear model for classification) that can be minimized efficiently. This allows for multiple parameter updates to the model, amortizing the cost of gradient computation. In the full-batch setting, we prove that our surrogate is a global upper-bound on the loss, and can be (locally) minimized using a black-box optimization algorithm. We prove that the resulting majorization-minimization algorithm ensures convergence to a stationary point of the loss. Next, we instantiate our framework in the stochastic setting and propose the SSO algorithm, which can be viewed as projected stochastic gradient descent in the target space. This connection enables us to prove theoretical guarantees for SSO when minimizing convex functions. Our framework allows the use of standard stochastic optimization algorithms to construct surrogates which can be minimized by any deterministic optimization method. To evaluate our framework, we consider a suite of supervised learning and imitation learning problems. Our experiments indicate the benefits of target optimization and the effectiveness of SSO.

Machine learning algorithms frequently require careful tuning of model hyperparameters, regularization terms, and optimization parameters. Unfortunately, this tuning is often a "black art" that requires expert experience, unwritten rules of thumb, or sometimes brute-force search. Much more appealing is the idea of developing automatic approaches which can optimize the performance of a given learning algorithm to the task at hand. In this work, we consider the automatic tuning problem within the framework of Bayesian optimization, in which a learning algorithm's generalization performance is modeled as a sample from a Gaussian process (GP). The tractable posterior distribution induced by the GP leads to efficient use of the information gathered by previous experiments, enabling optimal choices about what parameters to try next. Here we show how the effects of the Gaussian process prior and the associated inference procedure can have a large impact on the success or failure of Bayesian optimization. We show that thoughtful choices can lead to results that exceed expert-level performance in tuning machine learning algorithms. We also describe new algorithms that take into account the variable cost (duration) of learning experiments and that can leverage the presence of multiple cores for parallel experimentation. We show that these proposed algorithms improve on previous automatic procedures and can reach or surpass human expert-level optimization on a diverse set of contemporary algorithms including latent Dirichlet allocation, structured SVMs and convolutional neural networks.

High-Level Synthesis (HLS) design space exploration (DSE) seeks Pareto-optimal designs within expansive pragma configuration spaces. To accelerate HLS DSE, graph neural networks (GNNs) are commonly employed as surrogates for HLS tools to predict quality of results (QoR) metrics, while multi-objective optimization algorithms expedite the exploration. However, GNN-based prediction methods may not fully capture the rich semantic features inherent in behavioral descriptions, and conventional multi-objective optimization algorithms often do not explicitly account for the domain-specific knowledge regarding how pragma directives influence QoR. To address these limitations, this paper proposes the MPM-LLM4DSE framework, which incorporates a multimodal prediction model (MPM) that simultaneously fuses features from behavioral descriptions and control and data flow graphs. Furthermore, the framework employs a large language model (LLM) as an optimizer, accompanied by a tailored prompt engineering methodology. This methodology incorporates pragma impact analysis on QoR to guide the LLM in generating high-quality configurations (LLM4DSE). Experimental results demonstrate that our multimodal predictive model significantly outperforms state-of-the-art work ProgSG by up to 10.25times. Furthermore, in DSE tasks, the proposed LLM4DSE achieves an average performance gain of 39.90\% over prior methods, validating the effectiveness of our prompting methodology. Code and models are available at https://github.com/wslcccc/MPM-LLM4DSE.

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.

Combinatorial optimization (CO) is naturally discrete, making machine learning based on differentiable optimization inapplicable. Karalias & Loukas (2020) adapted the probabilistic method to incorporate CO into differentiable optimization. Their work ignited the research on unsupervised learning for CO, composed of two main components: probabilistic objectives and derandomization. However, each component confronts unique challenges. First, deriving objectives under various conditions (e.g., cardinality constraints and minimum) is nontrivial. Second, the derandomization process is underexplored, and the existing derandomization methods are either random sampling or naive rounding. In this work, we aim to tackle prevalent (i.e., commonly involved) conditions in unsupervised CO. First, we concretize the targets for objective construction and derandomization with theoretical justification. Then, for various conditions commonly involved in different CO problems, we derive nontrivial objectives and derandomization to meet the targets. Finally, we apply the derivations to various CO problems. Via extensive experiments on synthetic and real-world graphs, we validate the correctness of our derivations and show our empirical superiority w.r.t. both optimization quality and speed.

This monograph presents the main complexity theorems in convex optimization and their corresponding algorithms. Starting from the fundamental theory of black-box optimization, the material progresses towards recent advances in structural optimization and stochastic optimization. Our presentation of black-box optimization, strongly influenced by Nesterov's seminal book and Nemirovski's lecture notes, includes the analysis of cutting plane methods, as well as (accelerated) gradient descent schemes. We also pay special attention to non-Euclidean settings (relevant algorithms include Frank-Wolfe, mirror descent, and dual averaging) and discuss their relevance in machine learning. We provide a gentle introduction to structural optimization with FISTA (to optimize a sum of a smooth and a simple non-smooth term), saddle-point mirror prox (Nemirovski's alternative to Nesterov's smoothing), and a concise description of interior point methods. In stochastic optimization we discuss stochastic gradient descent, mini-batches, random coordinate descent, and sublinear algorithms. We also briefly touch upon convex relaxation of combinatorial problems and the use of randomness to round solutions, as well as random walks based methods.

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.

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.

We propose a simple auto-encoder framework for molecule generation. The molecular graph is first encoded into a continuous latent representation z, which is then decoded back to a molecule. The encoding process is easy, but the decoding process remains challenging. In this work, we introduce a simple two-step decoding process. In a first step, a fully connected neural network uses the latent vector z to produce a molecular formula, for example CO_2 (one carbon and two oxygen atoms). In a second step, a graph convolutional neural network uses the same latent vector z to place bonds between the atoms that were produced in the first step (for example a double bond will be placed between the carbon and each of the oxygens). This two-step process, in which a bag of atoms is first generated, and then assembled, provides a simple framework that allows us to develop an efficient molecule auto-encoder. Numerical experiments on basic tasks such as novelty, uniqueness, validity and optimized chemical property for the 250k ZINC molecules demonstrate the performances of the proposed system. Particularly, we achieve the highest reconstruction rate of 90.5\%, improving the previous rate of 76.7\%. We also report the best property improvement results when optimization is constrained by the molecular distance between the original and generated molecules.

This article reviews modern optimization methods for training neural networks with an emphasis on efficiency and scale. We present state-of-the-art optimization algorithms under a unified algorithmic template that highlights the importance of adapting to the structures in the problem. We then cover how to make these algorithms agnostic to the scale of the problem. Our exposition is intended as an introduction for both practitioners and researchers who wish to be involved in these exciting new developments.

In this paper, we give an in-depth analysis on the mathematical problem formulations and the probabilistic optimization explorations for some of the key components in Transformer model [33] in the field of generative AI. We explore and discuss some potential further enhancement for current state of the art methods for some key underlying technologies of generative AI models from algorithmic and probabilistic optimization perspective. In particular, we present an optimal solution for sub-word encoding (SWE) based on similar initial settings as that of byte-pair encoding (BPE) algorithm in [9] with similar objectives as that of WordPiece approach in [28, 31] to maximize the likelihood of the training data. We also present cross entropy optimization method to optimize hyperparameters for word2vec model [17]. In addition, we propose a factored combination of rotary positional encoding (RoPE) [32] and attention with linear biases (ALiBi) [23] with a harmonic series. We also present a probabilistic FlashAttention [6, 7] (PrFlashAttention) method with a probability distribution over block distances in the matrix to decide which block is likely to participate in a given round of attention computation while maintaining the lower triangle shape of the tensor for autoregressive language models by re-shaping the tensors. Finally, we present staircase adaptive quantization (SAQ) of key-value (KV) cache for multi-query attention (MQA) based on the framework presented in [16] to have gradual quantization degradation while achieving reasonable model quality and cost savings.

Direct Preference Optimization (DPO) is an effective technique that leverages pairwise preference data (usually one chosen and rejected response pair per user prompt) to align LLMs to human preferences. In practice, multiple responses can exist for a given prompt with varying quality relative to each other. With availability of such quality ratings for multiple responses, we propose utilizing these responses to create multiple preference pairs for a given prompt. Our work focuses on systematically using the constructed multiple preference pair in DPO training via curriculum learning methodology. In particular, we order these multiple pairs of preference data from easy to hard (emulating curriculum training) according to various criteria. We show detailed comparisons of our proposed approach to the standard single-pair DPO setting. Our method, which we call Curry-DPO consistently shows increased performance gains on MTbench, Vicuna, WizardLM, and the UltraFeedback test set, highlighting its effectiveness. More specifically, Curry-DPO achieves a score of 7.43 on MT-bench with Zephy-7B model outperforming majority of existing LLMs with similar parameter size. Curry-DPO also achieves the highest adjusted win rates on Vicuna, WizardLM, and UltraFeedback test datasets (90.7%, 87.1%, and 87.9% respectively) in our experiments, with notable gains of upto 7.5% when compared to standard DPO technique.

We study the problem of constrained efficient global optimization, where both the objective and constraints are expensive black-box functions that can be learned with Gaussian processes. We propose CONFIG (CONstrained efFIcient Global Optimization), a simple and effective algorithm to solve it. Under certain regularity assumptions, we show that our algorithm enjoys the same cumulative regret bound as that in the unconstrained case and similar cumulative constraint violation upper bounds. For commonly used Matern and Squared Exponential kernels, our bounds are sublinear and allow us to derive a convergence rate to the optimal solution of the original constrained problem. In addition, our method naturally provides a scheme to declare infeasibility when the original black-box optimization problem is infeasible. Numerical experiments on sampled instances from the Gaussian process, artificial numerical problems, and a black-box building controller tuning problem all demonstrate the competitive performance of our algorithm. Compared to the other state-of-the-art methods, our algorithm significantly improves the theoretical guarantees, while achieving competitive empirical performance.

The optimization of expensive-to-evaluate black-box functions is prevalent in various scientific disciplines. Bayesian optimization is an automatic, general and sample-efficient method to solve these problems with minimal knowledge of the underlying function dynamics. However, the ability of Bayesian optimization to incorporate prior knowledge or beliefs about the function at hand in order to accelerate the optimization is limited, which reduces its appeal for knowledgeable practitioners with tight budgets. To allow domain experts to customize the optimization routine, we propose ColaBO, the first Bayesian-principled framework for incorporating prior beliefs beyond the typical kernel structure, such as the likely location of the optimizer or the optimal value. The generality of ColaBO makes it applicable across different Monte Carlo acquisition functions and types of user beliefs. We empirically demonstrate ColaBO's ability to substantially accelerate optimization when the prior information is accurate, and to retain approximately default performance when it is misleading.

Multi-objective alignment from human feedback (MOAHF) in large language models (LLMs) is a challenging problem as human preferences are complex, multifaceted, and often conflicting. Recent works on MOAHF considered a-priori multi-objective optimization (MOO), where human preferences are known at training or inference time. In contrast, when human preferences are unknown or difficult to quantify, a natural approach is to cover the Pareto front by multiple diverse solutions. We propose an algorithm HaM for learning diverse LLM policies that maximizes their hypervolume. This is the first application of a-posteriori MOO to MOAHF. HaM is computationally and space efficient, and empirically superior across objectives such as harmlessness, helpfulness, humor, faithfulness, and hallucination, on various datasets.

Multi-objective evolutionary algorithms (MOEAs) are among the most widely and successfully applied optimizers for multi-objective problems. However, to store many optimal trade-offs (the Pareto optima) at once, MOEAs are typically run with a large, static population of solution candidates, which can slow down the algorithm. We propose the dynamic NSGA-II (dNSGA-II), which is based on the popular NSGA-II and features a non-static population size. The dNSGA-II starts with a small initial population size of four and doubles it after a user-specified number tau of function evaluations, up to a maximum size of mu. Via a mathematical runtime analysis, we prove that the dNSGA-II with parameters mu geq 4(n + 1) and tau geq 256{50} e n computes the full Pareto front of the OneMinMax benchmark of size n in O(log(mu) tau + mu log(n)) function evaluations, both in expectation and with high probability. For an optimal choice of mu and tau, the resulting O(n log(n)) runtime improves the optimal expected runtime of the classic NSGA-II by a factor of Theta(n). In addition, we show that the parameter tau can be removed when utilizing concurrent runs of the dNSGA-II. This approach leads to a mild slow-down by a factor of O(log(n)) compared to an optimal choice of tau for the dNSGA-II, which is still a speed-up of Theta(n / log(n)) over the classic NSGA-II.