Contrastive learning is a powerful technique for discovering meaningful data representations by optimizing objectives based on $\textit{contrastive information}$, often given as a set of weighted triplets $\{(x_i, y_i^+, z_{i}^-)\}_{i = 1}^m$ indicating that an "anchor" $x_i$ is more similar to a "positive" example $y_i$ than to a "negative" example $z_i$. The goal is to find representations (e.g., embeddings in $\mathbb{R}^d$ or a tree metric) where anchors are placed closer to positive than to negative examples. While finding $\textit{global}$ optima of contrastive objectives is $\mathsf{NP}$-hard, the complexity of finding $\textit{local}$ optima -- representations that do not improve by local search algorithms such as gradient-based methods -- remains open. Our work settles the complexity of finding local optima in various contrastive learning problems by proving $\mathsf{PLS}$-hardness in discrete settings (e.g., maximize satisfied triplets) and $\mathsf{CLS}$-hardness in continuous settings (e.g., minimize Triplet Loss), where $\mathsf{PLS}$ (Polynomial Local Search) and $\mathsf{CLS}$ (Continuous Local Search) are well-studied complexity classes capturing local search dynamics in discrete and continuous optimization, respectively. Our results imply that no polynomial time algorithm (local search or otherwise) can find a local optimum for various contrastive learning problems, unless $\mathsf{PLS}\subseteq\mathsf{P}$ (or $\mathsf{CLS}\subseteq \mathsf{P}$ for continuous problems). Even in the unlikely scenario that $\mathsf{PLS}\subseteq\mathsf{P}$ (or $\mathsf{CLS}\subseteq \mathsf{P}$), our reductions imply that there exist instances where local search algorithms need exponential time to reach a local optimum, even for $d=1$ (embeddings on a line).

Despite the remarkable capabilities of large language models, current training paradigms inadvertently foster \textit{sycophancy}, i.e., the tendency of a model to agree with or reinforce user-provided information even when it's factually incorrect. To address this challenge, we introduce \textbf{SMART} (Sycophancy Mitigation through Adaptive Reasoning Trajectories), which reframes sycophancy as a \textit{reasoning optimization problem} rather than an output alignment issue. SMART is a two-stage framework comprising: (1) Uncertainty-Aware Adaptive Monte Carlo Tree Search (UA-MCTS), which dynamically adjusts model exploration based on state-level uncertainty to collect high-quality, diverse reasoning trajectories alongside both stepwise progress and final outcome rewards; and (2) progress-based reinforcement learning, which fine-tunes the model using the collected trajectories and reward signals to reinforce effective reasoning patterns. Through extensive experiments, we show that SMART significantly reduces sycophantic behavior while preserving strong performance on out-of-distribution inputs and maintaining general capabilities. These results underscore the importance of optimizing internal reasoning mechanisms to build more truthful and aligned AI assistants.

Directly solving large-scale Integer Linear Programs (ILPs) using traditional solvers is slow due to their NP-hard nature. While recent frameworks based on Large Neighborhood Search (LNS) can accelerate the solving process, their performance is often constrained by the difficulty in generating sufficiently effective neighborhoods. To address this challenge, we propose HyP-ASO, a hybrid policy-based adaptive search optimization framework that combines a customized formula with deep Reinforcement Learning (RL). The formula leverages feasible solutions to calculate the selection probabilities for each variable in the neighborhood generation process, and the RL policy network predicts the neighborhood size. Extensive experiments demonstrate that HyP-ASO significantly outperforms existing LNS-based approaches for large-scale ILPs. Additional experiments show it is lightweight and highly scalable, making it well-suited for solving large-scale ILPs.

In automated planning, control parameters extend standard action representations through the introduction of continuous numeric decision variables. Existing state-of-the-art approaches have primarily handled control parameters as embedded constraints alongside other temporal and numeric restrictions, and thus have implicitly treated them as additional constraints rather than as decision points in the search space. In this paper, we propose an efficient alternative that explicitly handles control parameters as true decision points within a systematic search scheme. We develop a best-first, heuristic search algorithm that operates over infinite decision spaces defined by control parameters and prove a notion of completeness in the limit under certain conditions. Our algorithm leverages the concept of delayed partial expansion, where a state is not fully expanded but instead incrementally expands a subset of its successors. Our results demonstrate that this novel search algorithm is a competitive alternative to existing approaches for solving planning problems involving control parameters.

Atomic data determined by analysis of observed atomic spectra are essential for plasma diagnostics. For each low-ionisation open d- and f-subshell atomic species, around $10^3$ fine structure level energies can be determined through years of analysis of $10^4$ observable spectral lines. We propose the automation of this task by casting the analysis procedure as a Markov decision process and solving it by graph reinforcement learning using reward functions learned on historical human decisions. In our evaluations on existing spectral line lists and theoretical calculations for Co II and Nd II-III, hundreds of level energies were computed within hours, agreeing with published values in 95% of cases for Co II and 54-87% for Nd II-III. As the current efficiency in atomic fine structure determination struggles to meet growing atomic data demands from astronomy and fusion science, our new artificial intelligence approach sets the stage for closing this gap.

The Otsu thresholding algorithm represents a fundamental technique in image segmentation, yet its computational efficiency is severely limited by exhaustive search requirements across all possible threshold values. This work presents an optimized implementation that leverages the bisection method to exploit the unimodal characteristics of the between-class variance function. Our approach reduces the computational complexity from O(L) to O(log L) evaluations while preserving segmentation accuracy. Experimental validation on 48 standard test images demonstrates a 91.63% reduction in variance computations and 97.21% reduction in algorithmic iterations compared to conventional exhaustive search. The bisection method achieves exact threshold matches in 66.67% of test cases, with 95.83% exhibiting deviations within 5 gray levels. The algorithm maintains universal convergence within theoretical logarithmic bounds while providing deterministic performance guarantees suitable for real-time applications. This optimization addresses critical computational bottlenecks in large-scale image processing systems without compromising the theoretical foundations or segmentation quality of the original Otsu method.

Despite the significant breakthrough of Mixture-of-Experts (MoE), the increasing scale of these MoE models presents huge memory and storage challenges. Existing MoE pruning methods, which involve reducing parameter size with a uniform sparsity across all layers, often lead to suboptimal outcomes and performance degradation due to varying expert redundancy in different MoE layers. To address this, we propose a non-uniform pruning strategy, dubbed \textbf{Di}fferentiable \textbf{E}xpert \textbf{P}runing (\textbf{DiEP}), which adaptively adjusts pruning rates at the layer level while jointly learning inter-layer importance, effectively capturing the varying redundancy across different MoE layers. By transforming the global discrete search space into a continuous one, our method handles exponentially growing non-uniform expert combinations, enabling adaptive gradient-based pruning. Extensive experiments on five advanced MoE models demonstrate the efficacy of our method across various NLP tasks. Notably, \textbf{DiEP} retains around 92\% of original performance on Mixtral 8$\times$7B with only half the experts, outperforming other pruning methods by up to 7.1\% on the challenging MMLU dataset.

The goal of protein design is to generate amino acid sequences that fold into functional structures with desired properties. Prior methods combining autoregressive language models with Monte Carlo Tree Search (MCTS) struggle with long-range dependencies and suffer from an impractically large search space. We propose MCTD-ME, Monte Carlo Tree Diffusion with Multiple Experts, which integrates masked diffusion models with tree search to enable multi-token planning and efficient exploration. Unlike autoregressive planners, MCTD-ME uses biophysical-fidelity-enhanced diffusion denoising as the rollout engine, jointly revising multiple positions and scaling to large sequence spaces. It further leverages experts of varying capacities to enrich exploration, guided by a pLDDT-based masking schedule that targets low-confidence regions while preserving reliable residues. We propose a novel multi-expert selection rule (PH-UCT-ME) extends predictive-entropy UCT to expert ensembles. On the inverse folding task (CAMEO and PDB benchmarks), MCTD-ME outperforms single-expert and unguided baselines in both sequence recovery (AAR) and structural similarity (scTM), with gains increasing for longer proteins and benefiting from multi-expert guidance. More generally, the framework is model-agnostic and applicable beyond inverse folding, including de novo protein engineering and multi-objective molecular generation.

Multi-label classification has broad applications and depends on powerful representations capable of capturing multi-label interactions. We introduce \textit{Diff-Feat}, a simple but powerful framework that extracts intermediate features from pre-trained diffusion-Transformer models for images and text, and fuses them for downstream tasks. We observe that for vision tasks, the most discriminative intermediate feature along the diffusion process occurs at the middle step and is located in the middle block in Transformer. In contrast, for language tasks, the best feature occurs at the noise-free step and is located in the deepest block. In particular, we observe a striking phenomenon across varying datasets: a mysterious "Layer $12$" consistently yields the best performance on various downstream classification tasks for images (under DiT-XL/2-256$\times$256). We devise a heuristic local-search algorithm that pinpoints the locally optimal "image-text"$\times$"block-timestep" pair among a few candidates, avoiding an exhaustive grid search. A simple fusion-linear projection followed by addition-of the selected representations yields state-of-the-art performance: 98.6\% mAP on MS-COCO-enhanced and 45.7\% mAP on Visual Genome 500, surpassing strong CNN, graph, and Transformer baselines by a wide margin. t-SNE and clustering metrics further reveal that \textit{Diff-Feat} forms tighter semantic clusters than unimodal counterparts. The code is available at https://github.com/lt-0123/Diff-Feat.

The design of quantum circuits is currently driven by the specific objectives of the quantum algorithm in question. This approach thus relies on a significant manual effort by the quantum algorithm designer to design an appropriate circuit for the task. However this approach cannot scale to more complex quantum algorithms in the future without exponentially increasing the circuit design effort and introducing unwanted inductive biases. Motivated by this observation, we propose to automate the process of cicuit design by drawing inspiration from Neural Architecture Search (NAS). In this work, we propose two Quantum-NAS algorithms that aim to find efficient circuits given a particular quantum task. We choose quantum data compression as our driver quantum task and demonstrate the performance of our algorithms by finding efficient autoencoder designs that outperform baselines on three different tasks - quantum data denoising, classical data compression and pure quantum data compression. Our results indicate that quantum NAS algorithms can significantly alleviate the manual effort while delivering performant quantum circuits for any given task.