AI for materials science is a critical topic within AI for science, aiming to accelerate materials discovery and produce accurate property predictions. Bilayer 2D material stacking is essential for exploring new materials with novel functions and inherent phenomena, enabling the creation of new 2D bilayers for diverse real-world applications. Research on bilayer vdWs materials has made significant progress from experimental and computational perspectives. Various bilayer materials have been successfully synthe sized experimentally and the increasing utilization of high-throughput computing technology has con structed several computational two-dimensional materials databases. However, the use of AI to model bilayer stacking and predict new properties remains underexplored, necessitating further research studies. In this work, we propose a novel multimodal learning approach to study the interfaces between dissimilar materials that jointly enable new or multiple functions, and to predict new properties arising from the vertical integration (stacking) of different functional material layers under given configurations. Comprehensive experiments demonstrate the effectiveness and efficiency of our approach compared to baseline methods. Our code is available at https://github.com/AnVuong123/bimat ml. less

Symbolic regression (SR) offers a route to scientific discovery by converting observations into interpretable governing equations. However, despite its promise, its reliability degrades sharply when spatiotemporal measurements are sparse, noisy, or physically incomplete, as commonly occurring in practice. Data enrichment (DE) has been shown to be able to mitigate this limitation, yet additional samples can mislead equation discovery unless they preserve the physical structure of the target system. Such implication of DE requires narrow domain expertise as well as technical fluidity, highly limiting its practical usefulness. In this study, we introduce a physics-guided latent diffusion framework for DE for down the line SR models. The proposed framework combines a variational autoencoder, a conditional latent diffusion model, and a physics-informed residual corrector to complete sparse observations with synthetic fields constrained by governing relations. We evaluate the approach on heat conduction, incompressible Navier-Stokes flow, and a moving single-mass Newtonian gravitational potential, using GPLearn, DEAP, and PySR as downstream SR backends. Our results reveal that physics-corrected enrichment consistently improves recovery in sparse regimes across physical dynamics and SR models. These results show that generative enrichment can strengthen equation discovery without additional domain expertise. less

Federated learning (FL) enables multiple data holders to train machine learning models collaboratively without centralizing raw data, making it useful in privacy sensitive domains such as healthcare and institutional data sharing. FL keeps data local to clients while communicating only model updates, such as gradients or model deltas. Nevertheless, these updates can expose private client data through gradient inversion attacks (GIAs). We study this risk for tabular FL under an honest-but-curious server threat model across FL protocols, client batch sizes, training stages, attacker assumptions, model architectures, and binary classification, multiclass classification, and regression tasks. We use MIMIC-IV and complementary benchmark datasets. Our evaluation distinguishes numerical and categorical recovery, baseline recoverability, feature level recovery, and exact match rate (EMR). We evaluate FedSGD gradients and FedAvg model deltas with an exposure aligned protocol, comparing attacked models after matched client data exposure rather than matched communication rounds. We compare multilayer perceptron (MLP), ResNet, and FT-Transformer models, and isolate architecture effects through an MLP grid over width, depth, activation, normalization, and dropout. The results show that small client batches and updates representing few distinct records are most vulnerable. Larger local batches and stronger aggregation reduce reconstruction but do not eliminate leakage. FT-Transformer is consistently harder to invert than one-hot baselines, while reconstructability also varies substantially within the MLP family. These findings identify architecture as a practical privacy variable in tabular FL. We also show that aggregate reconstruction accuracy can overstate complete record recovery in sparse data, making EMR and baseline comparisons essential. less

Research is advancing faster than ever with artificial intelligence (AI); and so are the corresponding research papers. The exploding volume of AI-generated papers have put a strain to peer review, leading to the usage of AI-generated review, potentially wide yet sneaky. However, relevant ethical concerns about confidentiality, quality, and fairness are raised and no consensus has been reached in the broad research community. We expect the debate to continue for a while, but in the meantime, we ask an alternative, practical question: \textit{can AI review improve paper drafting?} We study 20 computer architecture papers, with varying levels of submission lineage, to expose how well AI review aligns with human review, quantified by a set of metrics we define. To conduct the case study, we build a web UI-integrated tool, \emph{AI-Paper-Review}, that generates structured AI review of a draft paper, available at https://github.com/unarylab/ai-paper-review. This tool selects several AI reviewers from a diverse pool of AI reviewers and clusters and ranks their comments based on commonality and importance of review comments. It also allows to align AI comments with human comments to facilitate metric-based validation. The case study shows that AI review can cover a significant fraction of human-raised issues, but also raises issues missing in human review. This paper is not intended to encourage using AI for peer review at the current stage, but to study that (1) how AI review can improve paper drafting and (2) the potential and limitation of AI-based peer review. The release of the tool and the case study data is intended to instigate future research on this topic. Misuse for peer review would violate the ethics policies from major academic venues. less

Foundation models are increasingly personalized on decentralized private data through federated learning and are now deployed at scale under growing regulatory requirements for post-market monitoring. We argue that this convergence creates a distinct and under-recognized class of trustworthiness failures, which we term "Silent Failures." These include amplified bias, fairness collapse, and alignment erosion that may remain difficult to detect because federated learning's privacy constraints limit visibility into model behavior. A landscape analysis of existing benchmarks reveals a structural divide. Federated benchmarks evaluate system performance but provide limited insight into model behavior, whereas centralized trustworthiness benchmarks assess behavior but require model access incompatible with federated privacy. We introduce a taxonomy of six silent failure modes arising from the interaction of foundation model personalization, dataset shift, and core federated constraints. Our analysis shows that privacy-preserving training alone is insufficient for trustworthy deployment. We conclude with a research agenda for privacy-preserving behavioral evaluation and propose that silent failures become a standard diagnostic category for trustworthy federated artificial intelligence. less

Autonomous AI research agents aim to accelerate scientific discovery by automating the research pipeline, from hypothesis generation to peer review. However, existing benchmarks rarely test a fundamental bottleneck: whether Large Language Models can judge the methodological viability of a research idea before expending time and computational resources. We introduce SoundnessBench, a curated benchmark of 1,099 machine-learning research proposals reconstructed from ICLR submissions, labeled with reviewer soundness sub-scores, and audited against source papers. SoundnessBench should be interpreted as a benchmark for recoverable proposal-stage soundness rather than exact prediction of full-paper review outcomes. Across 12 frontier LLMs, we find a pervasive optimism bias: under standard prompting, models frequently rate low-soundness proposals as sound, while aggressive prompting largely shifts errors from false positives to false negatives. Additional controls for public-corpus contamination, paper-identifying phrases, surface features, and human audit quality suggest that this behavior is not explained by a single confounder. Our results indicate that current LLMs are not yet reliable as standalone first-gate evaluators for scientific rigor. less

Reliable probability estimates are critical in many machine learning applications, yet modern classifiers are often poorly calibrated. Post-hoc calibration provides a simple and widely used solution, but the large number of proposed methods, combined with small-scale and inconsistent evaluations, makes it difficult to determine which approaches are truly effective in practice. We introduce a large-scale, standardized benchmark for post-hoc calibration, covering nearly 2000 experiments across tabular and computer vision tasks, including binary, multiclass, and large-scale classification settings. Our benchmark aggregates predictions from a diverse set of classical models, modern deep learning architectures, and foundation models, and provides unified, reproducible implementations of dozens of calibration methods within a common evaluation framework. We argue that Post-Hoc Improvement (PHI) in proper scoring rules offers a principled alternative to traditional calibration error estimators for comparing post-hoc methods, capturing both calibration quality and potential degradation to the model's predictive performance. Using this framework, we conduct the most comprehensive empirical study of post-hoc calibration to date. Our results reveal consistent patterns across domains: smooth calibration functions outperform binning-based approaches, dedicated multiclass methods are essential in high-dimensional settings, and generic machine learning models are not competitive without calibration-specific design. To facilitate future research, we release all data, code, and evaluation tools, providing a plug-and-play benchmark for developing and comparing calibration methods. less

Self-improvement at scale has been a longstanding goal for reasoning models, and there are two natural places to do it: at test time, through verification-refinement (V-R) loops; and at training time, through self-training methods. Both are gated by the same bottleneck: the verifier. V-R loops stall when verifier scores inflate while accuracy stagnates, and when feedback is too generic to act on; self-training fails similarly when bad self-generated data are added to training. Better verification would unlock both, but the capability we want to train, i.e., catching self-generated errors, lacks training signal. To address this challenge, we propose self-trained verification (STV). Our key observation is that, while a model cannot catch these errors alone, it can when shown the reference solution. We turn this asymmetry into a supervision target and train the verifier to imitate a more informed version of itself. At test time, STV substantially improves V-R loops on hard problems, while alternatives (e.g., SFT, RL on verifier scores, and even meta-verifiers) do not. STV roughly doubles accuracy on hard math and lifts it 14x on scientific reasoning tasks (1.5% to 21%). At training time, we additionally train the generator using RL with STV verifier's feedback inside the V-R loop - a procedure we call verifier-in-the-loop training (ViL). Starting from an RL-converged generator, ViL yields a further 33% gain in pass@1. More notably, the generator's standalone pass@1, with no verifier at test time, climbs 30% relative past where standard RL had converged. Hence, the next frontier in reasoning on hard problems may lie in how we train for and with verification. less

Printed circuit board (PCB) schematic design defines nearly all electronic hardware, but it remains manual and expertise-intensive. While generative AI has advanced digital and analog IC design, PCB schematic generation from natural-language intent is largely unexplored. This paper presents SchGen, the first large language model that generates editable PCB schematics from natural-language requests. The key challenge lies in the lack of an LLM-suited representation and a large-scale dataset. Current schematic formats are dominated by verbose, tool-specific syntax and geometry-heavy descriptions, making them difficult to generate reliably. We introduce a semantically grounded code representation that encodes schematic editing primitives with relative placement and pin-name-based wiring, transforming a geometry-driven generation problem into a semantics-driven matching task amenable to LLMs. We further construct a large-scale dataset of PCB schematics paired with user prompts via a human-agent collaborative pipeline that converts open-source hardware designs into our representation. Experiments show that SchGen significantly outperforms alternative representations and even larger general-purpose LLMs on wire connectivity accuracy and functional correctness. Our results highlight the critical role of representation design in enabling generative models for complex hardware design tasks. less

Diffusion-based planning has achieved strong results in single-agent offline reinforcement learning, yet scaling to many-agent systems remains intractable due to the curse of dimensionality in the joint trajectory space. We introduce MF-Diffuser, a framework that lifts trajectory planning to the Wasserstein space of trajectory distributions, where the propagation of chaos ensures a small representative subset of agents captures the full population dynamics. Our approach features a value-weighted chaotic entropy objective that reconciles generative fidelity with return maximization, and a hierarchical coarse-to-fine strategy that progressively grows the agent population during denoising. We establish end-to-end suboptimality bounds with four interpretable terms, revealing that mean-field approximation error scales as $O(H^2/\sqrt{N})$ while offline distribution shift provably does not grow with population size $N$, and prove the generated policy is an approximate mean-field Nash equilibrium with explicit convergence guarantees. Experiments on three mean-field RL benchmarks -- spanning stage games, sequential dynamics, and adversarial team competition -- show MF-Diffuser achieves the best return in the majority of settings, with the largest gains on suboptimal offline data and at extreme scales ($N \geq 10^3$). less

Diffusion models have excellent capacity to model complex distributions of natural data, which has made them a popular and effective choice for posterior sampling in imaging inverse problems. Existing methods can incorporate any measurement model at inference time but must use an inexact approximation for the likelihood at intermediate timesteps for computational tractability. Although these approximations can often work well empirically, their downstream effect on the sampled posterior is poorly understood and can result in unexplained failures. To understand when, why, and how these likelihood approximations propagate to erroneous posterior distributions, we introduce a finite-sample perspective on posterior sampling that approximates the posterior to arbitrary precision as training set size tends towards infinity, for any forward model and prior distribution. Using this finite-sample lens, we observe that popular posterior sampling approximations tend to under- or over-estimate the spread of the posterior at intermediate timesteps, causing downstream consequences including sensitivity to early stopping time, inaccurate relative weighting of posterior modes, and hallucination, both of prior modes that are not in the posterior and likelihood modes that are not supported by the prior. Moreover, we find that the cause of these posterior errors requires neither a nonlinear measurement model nor a multimodal posterior, but can arise solely due to a multimodal prior and inaccurate posterior spread at intermediate sampling times. Our finite-sample posterior sampling approach is agnostic to the type of likelihood approximation and the type of (linear or nonlinear) forward model, and can thus serve as a drop-in diagnostic to evaluate the accuracy and failure modes of existing and future posterior samplers. less

Test-time finetuning (TTFT) is a rapidly evolving paradigm that adapts a language model to each prompt by retrieving related sequences, updating the model on them, and then evaluating the prompt. However, TTFT is only practical if it is fast: selection and finetuning both happen per query, making each a direct bottleneck. Existing methods trade speed for quality: fast retrieval is often redundant, while stronger diversity-aware selection adds prohibitive per-query cost. We introduce HullFT, a geometric approach to TTFT that addresses both bottlenecks. Given a query, HullFT first represents the query embedding as a sparse convex combination of few training sequences, using efficient projection-free Frank-Wolfe optimization. This yields a support set that is inherently relevant and diverse. We then convert the fractional convex weights into an exact integer multiset for finetuning through a geometric integerization procedure. The resulting multiplicities naturally create repeated examples, which we exploit with Gradient Reuse to amortize forward-backward computation across repeated finetuning steps. Our experiments show that HullFT improves the quality-efficiency tradeoff over current state-of-the-art TTFT methods, achieving lower bits-per-byte at substantially lower total runtime. less