Efficient and Principled Scientific Discovery through Bayesian Optimization: A Tutorial

Traditional scientific discovery relies on an iterative hypothesise-experiment-refine cycle that has driven progress for centuries, but its intuitive, ad-hoc implementation often wastes resources, yields inefficient designs, and misses critical insights. This tutorial presents Bayesian Optimisation (BO), a principled probability-driven framework that formalises and automates this core scientific cycle. BO uses surrogate models (e.g., Gaussian processes) to model empirical observations as evolving hypotheses, and acquisition functions to guide experiment selection, balancing exploitation of known knowledge and exploration of uncharted domains to eliminate guesswork and manual trial-and-error. We first frame scientific discovery as an optimisation problem, then unpack BO's core components, end-to-end workflows, and real-world efficacy via case studies in catalysis, materials science, organic synthesis, and molecule discovery. We also cover critical technical extensions for scientific applications, including batched experimentation, heteroscedasticity, contextual optimisation, and human-in-the-loop integration. Tailored for a broad audience, this tutorial bridges AI advances in BO with practical natural science applications, offering tiered content to empower cross-disciplinary researchers to design more efficient experiments and accelerate principled scientific discovery.

AutoSiMP: Autonomous Topology Optimization from Natural Language via LLM-Driven Problem Configuration and Adaptive Solver Control

We present AutoSiMP, an autonomous pipeline that transforms a natural-language structural problem description into a validated, binary topology without manual configuration. The pipeline comprises five modules: (1) an LLM-based configurator that parses a plain-English prompt into a validated specification of geometry, supports, loads, passive regions, and mesh parameters; (2) a boundary-condition generator producing solver-ready DOF arrays, force vectors, and passive-element masks; (3) a three-field SIMP solver with Heaviside projection and pluggable continuation control; (4) an eight-check structural evaluator (connectivity, compliance, grayness, volume fraction, convergence, plus three informational quality metrics); and (5) a closed-loop retry mechanism. We evaluate on three axes. Configuration accuracy: across 10 diverse problems the configurator produces valid specifications on all cases with a median compliance penalty of $+0.3\%$ versus expert ground truth. Controller comparison: on 17 benchmarks with six controllers sharing an identical sharpening tail, the LLM controller achieves the lowest median compliance but $76.5\%$ pass rate, while the deterministic schedule achieves $100\%$ pass rate at only $+1.5\%$ higher compliance. End-to-end reliability: with the schedule controller, all LLM-configured problems pass every quality check on the first attempt $-$ no retries needed. Among the systems surveyed in this work (Table 1), AutoSiMP is the first to close the full loop from natural-language problem description to validated structural topology. The complete codebase, all specifications, and an interactive web demo will be released upon journal acceptance.

Large Language Models as Optimization Controllers: Adaptive Continuation for SIMP Topology Optimization

We present a framework in which a large language model (LLM) acts as an online adaptive controller for SIMP topology optimization, replacing conventional fixed-schedule continuation with real-time, state-conditioned parameter decisions. At every $k$-th iteration, the LLM receives a structured observation$-$current compliance, grayness index, stagnation counter, checkerboard measure, volume fraction, and budget consumption$-$and outputs numerical values for the penalization exponent $p$, projection sharpness $β$, filter radius $r_{\min}$, and move limit $δ$ via a Direct Numeric Control interface. A hard grayness gate prevents premature binarization, and a meta-optimization loop uses a second LLM pass to tune the agent's call frequency and gate threshold across runs. We benchmark the agent against four baselines$-$fixed (no-continuation), standard three-field continuation, an expert heuristic, and a schedule-only ablation$-$on three 2-D problems (cantilever, MBB beam, L-bracket) at $120\!\times\!60$ resolution and two 3-D problems (cantilever, MBB beam) at $40\!\times\!20\!\times\!10$ resolution, all run for 300 iterations. A standardized 40-iteration sharpening tail is applied from the best valid snapshot so that compliance differences reflect only the exploration phase. The LLM agent achieves the lowest final compliance on every benchmark: $-5.7\%$ to $-18.1\%$ relative to the fixed baseline, with all solutions fully binary. The schedule-only ablation underperforms the fixed baseline on two of three problems, confirming that the LLM's real-time intervention$-$not the schedule geometry$-$drives the gain. Code and reproduction scripts will be released upon publication.

IUP-Pose: Decoupled Iterative Uncertainty Propagation for Real-time Relative Pose Regression via Implicit Dense Alignment v1

Relative pose estimation is fundamental for SLAM, visual localization, and 3D reconstruction. Existing Relative Pose Regression (RPR) methods face a key trade-off: feature-matching pipelines achieve high accuracy but block gradient flow via non-differentiable RANSAC, while ViT-based regressors are end-to-end trainable but prohibitively expensive for real-time deployment. We identify the core bottlenecks as the coupling between rotation and translation estimation and insufficient cross-view feature alignment. We propose IUP-Pose, a geometry-driven decoupled iterative framework with implicit dense alignment. A lightweight Multi-Head Bi-Cross Attention (MHBC) module aligns cross-view features without explicit matching supervision. The aligned features are processed by a decoupled rotation-translation pipeline: two shared-parameter rotation stages iteratively refine rotation with uncertainty, and feature maps are realigned via rotational homography H_inf before translation prediction. IUP-Pose achieves 73.3% AUC@20deg on MegaDepth1500 with full end-to-end differentiability, 70 FPS throughput, and only 37M parameters, demonstrating a favorable accuracy-efficiency trade-off for real-time edge deployment.

Memento-Skills: Let Agents Design Agents

We introduce \emph{Memento-Skills}, a generalist, continually-learnable LLM agent system that functions as an \emph{agent-designing agent}: it autonomously constructs, adapts, and improves task-specific agents through experience. The system is built on a memory-based reinforcement learning framework with \emph{stateful prompts}, where reusable skills (stored as structured markdown files) serve as persistent, evolving memory. These skills encode both behaviour and context, enabling the agent to carry forward knowledge across interactions. Starting from simple elementary skills (like Web search and terminal operations), the agent continually improves via the \emph{Read--Write Reflective Learning} mechanism introduced in \emph{Memento~2}~\cite{wang2025memento2}. In the \emph{read} phase, a behaviour-trainable skill router selects the most relevant skill conditioned on the current stateful prompt; in the \emph{write} phase, the agent updates and expands its skill library based on new experience. This closed-loop design enables \emph{continual learning without updating LLM parameters}, as all adaptation is realised through the evolution of externalised skills and prompts. Unlike prior approaches that rely on human-designed agents, Memento-Skills enables a generalist agent to \emph{design agents end-to-end} for new tasks. Through iterative skill generation and refinement, the system progressively improves its own capabilities. Experiments on the \emph{General AI Assistants} benchmark and \emph{Humanity's Last Exam} demonstrate sustained gains, achieving 26.2\% and 116.2\% relative improvements in overall accuracy, respectively. Code is available at https://github.com/Memento-Teams/Memento-Skills.

RetailBench: Evaluating Long-Horizon Autonomous Decision-Making and Strategy Stability of LLM Agents in Realistic Retail Environments

Large Language Model (LLM)-based agents have achieved notable success on short-horizon and highly structured tasks. However, their ability to maintain coherent decision-making over long horizons in realistic and dynamic environments remains an open challenge. We introduce RetailBench, a high-fidelity benchmark designed to evaluate long-horizon autonomous decision-making in realistic commercial scenarios, where agents must operate under stochastic demand and evolving external conditions. We further propose the Evolving Strategy & Execution framework, which separates high-level strategic reasoning from low-level action execution. This design enables adaptive and interpretable strategy evolution over time. It is particularly important for long-horizon tasks, where non-stationary environments and error accumulation require strategies to be revised at a different temporal scale than action execution. Experiments on eight state-of-the-art LLMs across progressively challenging environments show that our framework improves operational stability and efficiency compared to other baselines. However, performance degrades substantially as task complexity increases, revealing fundamental limitations in current LLMs for long-horizon, multi-factor decision-making.

ForensicZip: More Tokens are Better but Not Necessary in Forensic Vision-Language Models

Multimodal Large Language Models (MLLMs) enable interpretable multimedia forensics by generating textual rationales for forgery detection. However, processing dense visual sequences incurs high computational costs, particularly for high-resolution images and videos. Visual token pruning is a practical acceleration strategy, yet existing methods are largely semantic-driven, retaining salient objects while discarding background regions where manipulation traces such as high-frequency anomalies and temporal jitters often reside. To address this issue, we introduce ForensicZip, a training-free framework that reformulates token compression from a forgery-driven perspective. ForensicZip models temporal token evolution as a Birth-Death Optimal Transport problem with a slack dummy node, quantifying physical discontinuities indicating transient generative artifacts. The forensic scoring further integrates transport-based novelty with high-frequency priors to separate forensic evidence from semantic content under large-ratio compression. Experiments on deepfake and AIGC benchmarks show that at 10\% token retention, ForensicZip achieves $2.97\times$ speedup and over 90\% FLOPs reduction while maintaining state-of-the-art detection performance.

Sharpness-Aware Minimization for Generalized Embedding Learning in Federated Recommendation

Federated recommender systems enable collaborative model training while keeping user interaction data local and sharing only essential model parameters, thereby mitigating privacy risks. However, existing methods overlook a critical issue, i.e., the stable learning of a generalized item embedding throughout the federated recommender system training process. Item embedding plays a central role in facilitating knowledge sharing across clients. Yet, under the cross-device setting, local data distributions exhibit significant heterogeneity and sparsity, exacerbating the difficulty of learning generalized embeddings. These factors make the stable learning of generalized item embeddings both indispensable for effective federated recommendation and inherently difficult to achieve. To fill this gap, we propose a new federated recommendation framework, named Federated Recommendation with Generalized Embedding Learning (FedRecGEL). We reformulate the federated recommendation problem from an item-centered perspective and cast it as a multi-task learning problem, aiming to learn generalized embeddings throughout the training procedure. Based on theoretical analysis, we employ sharpness-aware minimization to address the generalization problem, thereby stabilizing the training process and enhancing recommendation performance. Extensive experiments on four datasets demonstrate the effectiveness of FedRecGEL in significantly improving federated recommendation performance. Our code is available at https://github.com/anonymifish/FedRecGEL.

TSEmbed: Unlocking Task Scaling in Universal Multimodal Embeddings

Despite the exceptional reasoning capabilities of Multimodal Large Language Models (MLLMs), their adaptation into universal embedding models is significantly impeded by task conflict. To address this, we propose TSEmbed, a universal multimodal embedding framework that synergizes Mixture-of-Experts (MoE) with Low-Rank Adaptation (LoRA) to explicitly disentangle conflicting task objectives. Moreover, we introduce Expert-Aware Negative Sampling (EANS), a novel strategy that leverages expert routing distributions as an intrinsic proxy for semantic similarity. By dynamically prioritizing informative hard negatives that share expert activation patterns with the query, EANS effectively sharpens the model's discriminative power and refines embedding boundaries. To ensure training stability, we further devise a two-stage learning paradigm that solidifies expert specialization before optimizing representations via EANS. TSEmbed achieves state-of-the-art performance on both the Massive Multimodal Embedding Benchmark (MMEB) and real-world industrial production datasets, laying a foundation for task-level scaling in universal multimodal embeddings.

Why the Brain Consolidates: Predictive Forgetting for Optimal Generalisation

Standard accounts of memory consolidation emphasise the stabilisation of stored representations, but struggle to explain representational drift, semanticisation, or the necessity of offline replay. Here we propose that high-capacity neocortical networks optimise stored representations for generalisation by reducing complexity via predictive forgetting, i.e. the selective retention of experienced information that predicts future outcomes or experience. We show that predictive forgetting formally improves information-theoretic generalisation bounds on stored representations. Under high-fidelity encoding constraints, such compression is generally unattainable in a single pass; high-capacity networks therefore benefit from temporally separated, iterative refinement of stored traces without re-accessing sensory input. We demonstrate this capacity dependence with simulations in autoencoder-based neocortical models, biologically plausible predictive coding circuits, and Transformer-based language models, and derive quantitative predictions for consolidation-dependent changes in neural representational geometry. These results identify a computational role for off-line consolidation beyond stabilisation, showing that outcome-conditioned compression optimises the retention-generalisation trade-off.