Towards Automated Discovery: A Review of Generative Models, Multimodal Learning and Closed-Loop Workflows in Inverse Materials Design

Inverse materials design is shifting materials discovery from forward prediction to targeted proposal of candidates that satisfy objectives under physical constraints. Here, we review recent advances in generative crystal structure modeling, multimodal learning, and closed-loop design pipelines for crystalline solids. We survey how modern generators learn chemical-structural priors from large databases to enable controllable sampling of periodic structures, and compare leading model classes including variational autoencoders, normalizing flows, autoregressive formulations, and diffusion models. Particular attention is given to how feasibility constraints and physical priors are enforced across the workflow, through representation choices, training objectives, sampling-time guidance, and post-generation screening and relaxation. We also discuss how multimodal learning fuses diverse materials modalities, including crystal structures, thermodynamic, electronic information, microscopy, spectroscopy, processing context, and scientific text, to construct a more universal, transferable representation of chemical space. In addition, diverse inverse-design strategies are examined, particularly those that integrate conditional generation with latent optimization, Bayesian optimization, reinforcement learning, and active learning. Finally, we highlight recurring failure modes, such as surrogate exploitation, diversity collapse, distribution shift, and the stability-synthesizability gap, and outline discovery-grade evaluation practices based on staged reporting of validity, novelty, uniqueness, stability, and cost.

E4GEN: Event-level Explainable Extreme-Enhanced Time-series Generation

Generating realistic time series is essential for scientific research and real-world applications. However, existing methods often emphasize overall distributional fidelity while failing to faithfully capture extreme events. To advance existing research, we propose E4GEN, an explainable diffusion framework for extreme event-aware time-series generation. E4GEN provides systematic insights into when, what, and how to control extreme-event generation through three key components. First, E-Activator learns the dataset-adaptive extreme-control signal activation step during the denoising process without interfering with regular temporal components, including trend and seasonality. Second, E-Predictor determines what control signal to enforce through Self-Driven Semantic Prediction, where each sample derives its own control signal by inferring latent extreme-event information during generation. It also includes a novel Data-Conditioned Training, Noise-Initiated Sampling mechanism to address the issue of unavailable training labels. Third, E-Control specifies how to control extreme-event generation through a trainable Extreme Control Network, which transforms the semantic control signal into layer-wise signals and injects it into the denoising process. We evaluate E4GEN on six datasets with 17 metrics, and extensive experiments show that E4GEN outperforms state-of-the-art models across multiple dimensions, including overall fidelity, extreme-event fidelity, and downstream utility.

FACT: A Simple and Efficient Framework for Active Finetuning

The main goal of active finetuning is to improve a pretrained model's performance on a specific task or domain by finetuning it with carefully selected informative or challenging data. Previous research has predominantly focused on the active aspect (i.e., data selection) while uniformly employing full finetuning for model adaptation, which inevitably distorts pretrained features due to distribution shift. This issue becomes particularly pronounced when the model size is large relative to the finetuning data quantity, leading to heightened overfitting risks. To address this critical gap, we formally outline the FiAF task that emphasizes systematic exploration of finetuning methodologies in active learning. We propose FACT, a three-phase hierarchical finetuning framework featuring both efficiency and simplicity, specifically designed for active finetuning scenarios. Our comprehensive experiments span: (1) Three major dataset categories encompassing classic (CIFAR10, CIFAR100, ImageNet-1k), imbalanced (CIFAR10-LT, CIFAR100-LT), and fine-grained (StanfordCars, FGVCAircraft) image classification datasets, each evaluated under 3-5 distinct sampling ratios; (2) Diverse pretrained architectures including Convolutional Neural Network (ConvNeXt), Vision Transformer (ViT), and Vision LSTM (ViL) networks; (3) A systematic investigation of frozen feature augmentation (FroFA) strategies. (4) A comprehensive and rigorous analysis of efficiency and generalizability. The results demonstrate significant improvements with strong generalization and robustness. Notably, under low sampling ratios, our framework achieves remarkable performance gains of over 20% on the ViT model for CIFAR10, CIFAR100, and ImageNet-1k benchmarks. This systematic approach establishes new state-of-the-art performance while maintaining parameter efficiency, proving particularly effective when labeled data is scarce.

Repurposing Adversarial Perturbations for Continual Learning: From Defense to Active Alignment

In dynamic environments, large language models need to keep adapting to new tasks, but continual learning often suffers from forgetting, limited transfer, and vulnerability to adversarial perturbations. To address this, we present AdvCL, which repurposes adversarial perturbations as a geometric control signal for stable continual adaptation. AdvCL combines three plug-in modules: Intra-Smooth promotes local smoothness via small adversarial perturbations; Proto-Clip uses similarity clipping to prevent excessive alignment to current task prototype; and Inter-Align applies directional alignment toward previous task prototype to reduce representational gaps. Experiments show consistent gains in both standard performance and robustness, with lower forgetting and stronger transfer. We further analyze key mechanisms by quantifying the sensitivity of Intra-Smooth to perturbation settings and the effect of Inter-Align on task similarity and geometric distance. In summary, the modules provide complementary gains when combined, and each can also be integrated individually into diverse CL paradigms, including replay, regularization, and dynamic architectures, thereby offering a geometric control mechanism for continual learning.

PALTO: Physics-Informed Active Learning for Tri-Gate FinFET Design Optimization for Vertical Power Delivery

This paper demonstrates the effectiveness of machine learning-driven optimization for designing application-specific GaN tri-gate FinFETs in vertical power delivery systems. Conventional TCAD-based approaches are computationally intensive and insufficient for navigating the high-dimensional, nonlinear design space of advanced GaN devices. To address this, a physics-informed active learning framework is used to intelligently guide simulations, accelerating convergence while preserving accuracy. This ML-guided approach enables the discovery of optimal configurations by efficiently exploring key structural parameters -- most notably the GaN-to-AlGaN thickness ratio -- a long-standing focus of debate in device design. By systematically exploring key structural parameters, two optimized devices with aggressively scaled gate-to-drain lengths are identified. Single-fin, multi-channel simulations show that device~D2, with a thinner GaN channel relative to the AlGaN barrier, achieves higher drive current. However, in a 300-fin configuration, device~D1 outperforms device~D2 by delivering 3.3\,A at 0.49~ohm on-resistance -- approximately 2$\times$ better -- despite slightly higher parasitics. Both devices operate in a normally-off mode. Based on an application-specific figure of merit, device~D1 achieves 5\,pC$\cdot$ohm, demonstrating 2$\times$ greater switching efficiency than device~D2, while both designs outperform industrial benchmarks from different performance standpoints.

Ablating Archetypes: The Stability of Archetypal SAEs is an Artifact of Initialization and Metric Design

Dictionary learning with sparse autoencoders (SAEs) produces overcomplete bases from neural network activations that are often interpretable and reduces polysemanticity. However, features from SAEs vary substantially across random seeds -- a problem known as instability. Archetypal SAEs (Fel et al., 2025) were proposed as a general dictionary-learning intervention for more reliable concept extraction, and report more stable dictionaries at the end of training. We demonstrate that the stability claimed by archetypal SAEs is a result of setting identical initialization across multiple runs. Through our analyses, we attempt to clarify two distinct notions in mechanistic interpretability that may be ambiguously used: stability is agreement between two independently trained models, whereas stabilization is the convergence of independently initialized runs toward a common solution. This distinction is critical for mechanistic interpretability of natural language processing (NLP), where feature stability is increasingly used as evidence that SAE features are reusable units of analysis. Experiments from archetypal SAEs share a deterministic k-means decoder initialization, setting inter-run dictionary distance to zero before training begins. When this initialization is removed, the archetypal constraint provides no stabilization advantage in our setting. We further identify a preprocessing-dependent cosine geometry issue that complicates interpretation of endpoint stability metrics. Overall, our study supports the value of studying SAEs within the larger dictionary-learning tradition while showing that stability claims require trajectory diagnostics and initialization ablations.

Spatial Representation Learning Beyond Pixels: Unifying Raster Data and Vector Semantics for Human-Centric Geospatial Foundation Models

Earth Observation (EO) has fundamentally transformed the monitoring of environmental processes and human activities up to planetary scale. Recent advances in self-supervised learning have given rise to Earth Observation Foundation Models (EOFMs), which leverage petabyte-scale unlabeled EO data to learn transferable representations across a wide range of downstream geospatial tasks. Despite these advances, current EOFMs remain largely confined to raster modalities, overlooking the rich, structured information encoded in openly-accessible vector data sources such as OpenStreetMap and Overture. Vector data provides explicit and compact representations of geographic entities, including geometry, topology, and semantic relationships, offering critical contextual signals that are often ambiguous or inaccessible in imagery alone. Raster and vector data thus represent complementary views of geographic space: raster data captures continuous physical and spectral patterns, while vector data encodes discrete objects and their relational structure and often represents more of the human rather than the physical systems (e.g. social or demographic data). However, existing geospatial representation learning paradigms treat these modalities in isolation, relying on imperfect and often lossy transformations to bridge them. This perspective paper calls for a paradigm shift toward joint Spatial Representation Learning (SRL) in an unified embedding space that integrate raster perception with vector-based reasoning. Building on emerging efforts in multimodal geospatial learning, we highlight conceptual foundations, technical challenges, and promising directions for aligning heterogeneous spatial data sources. We contend that such integration is essential for developing next-generation geospatial AI systems capable of more accurate, interpretable, and semantically grounded understanding of the Earth.

Distributed GNEP Algorithms without Multiplier Sharing and Applications to Multi-Robot Coordination and Contextual Bandit-Based Active Learning

Recent advances in artificial intelligence have expanded the focus from classical optimization to include equilibrium analysis in noncooperative games. Many such games involve shared constraints, leading to Generalized Nash Equilibrium Problems (GNEPs). Existing distributed algorithms typically require agents to exchange Lagrange multipliers to enforce consensus and compute variational-GNEs (v-GNEs). This work introduces fully distributed continuous-time algorithms and establishes convergence without requiring multiplier exchange, thereby reducing information exchange per iteration while improving privacy preservation. The analysis focuses on strongly monotone games with convex individual constraints and linear shared constraints. I also propose several discretization schemes for the continuous-time algorithms. The proposed approach converges to general GNEs, rather than being restricted to v-GNEs, with the attained equilibrium depending on the initialization. The effectiveness of the proposed method is demonstrated through applications in multi-robot coordination and placement. In the second part, this work includes research conducted in collaboration with Amazon scientists. One of the most challenging problems in real-world machine learning is labeled data collection, which typically requires substantial human effort and cost. Active learning aims to reduce this labeling requirement. Existing handcrafted active learning strategies, however, generally perform well only on specific types of datasets, which are often unknown in advance. In this work, I propose using contextual bandits to adaptively select the most suitable active learning strategy. The effectiveness of the proposed approach is demonstrated on publicly available external datasets.

CRAM: Centroid-Routing and Adaptive MoE for Multimodal Continual Instruction Tuning

Multimodal Large Language Models (MLLMs) unify heterogeneous vision-language tasks under a shared generative framework via instruction tuning, yet real-world deployment demands continuous capability expansion, making Multimodal Continual Instruction Tuning (MCIT) essential. Existing methods either update all tasks with a shared parameter set or allocate dedicated modules for each new task. Shared updates force heterogeneous tasks to compete, causing forgetting of learned capabilities. Conversely, isolated expansion prevents interference but severely limits parameter efficiency over long task streams. To address this dilemma, we propose CRAM. Specifically, by isolating task-specific patterns into independent modules, CRAM mitigates catastrophic forgetting across tasks. To further boost parameter efficiency, we utilize adaptive-rank instantiation to identify the capability gap between existing expert capability and new task demands, and dynamically allocate only the necessary parameters. To ensure stable reuse among tasks, centroid-guided routing recognizes and activates existing experts' capabilities, while an orthogonality penalty confines new updates to task-specific directions, preventing re-learning general capability. Extensive experiments across diverse benchmarks consistently demonstrate its superiority over existing methods.

Consistency Training while Mitigating Obfuscation via Rate Matching

Large language models are often influenced by extraneous input features, such as cues revealing a user's preferred answer. Consistency training reduces this influence by training models to behave similarly across inputs with and without the extraneous feature. However, existing methods train for consistency over entire responses or internal activations, which also constrains whether the model verbalises said extraneous features. We show this leads to obfuscation, where the model learns not to mention a cue while remaining influenced by it, which may undermine monitorability. To address this, we introduce Rate Matching Consistency Training (RMCT), which trains for consistency over selected behavioural properties without constraining how this behaviour is expressed. RMCT matches the rate at which the model exhibits a target behaviour (e.g., following a bias cue) across input perturbations, rather than requiring paired inputs with and without the extraneous feature, extending consistency training to settings where the extraneous features cannot be removed. We evaluate RMCT on sycophancy reduction in two open-weight language models, achieving reductions in bias-following comparable to a standard consistency-training baseline on held-out bias types, while largely preserving the model's tendency to verbalise the bias cue. Further, we find that RMCT is more data-efficient at the expense of being less compute-efficient in our experiments. Overall, RMCT shows that consistency training can improve behavioural robustness without directly trading off against monitorability.