To further enhance the sampling process towards distribution regions with desirable metric values, we propose a joint preference alignment scheme applicable to both flow matching and Markov bridge frameworks. Furthermore, we extend our model to also explore the conformational landscape of the protein by jointly sampling side chain angles and molecules. Small molecules are the predominant class of FDA-approved drugs with a share of 85%, and more than 95% of known drugs target human or pathogen proteins (Santos et al., 2017). At the same time, the cost and duration of the development of new drugs are skyrocketing (Simoens & Huys, 2021). This sparks increasing interest in the computational design of small molecular compounds that bind specifically to disease-associated proteins and thus reduce the amount of costly experimental testing. In recent years, the machine learning community has contributed a plethora of generative tools addressing drug design from various angles (Du et al., 2024). However, these methods typically require careful tuning of the objective function to avoid exploiting imperfect computational oracles and overly maximizing one desired property (e.g. Additionally, one often aims to design a suitable 3D binding pose along with the chemical structure of the molecule, which substantially increases the degrees of freedom. Many optimization algorithms struggle to efficiently navigate such vast design spaces. Following a different approach, probabilistic generative models learn to generate drug-like molecules directly from data (Hoogeboom et al., 2022; Vignac et al., 2022). Here, the design objectives are implicitly encoded in the training data set. While these methods may not outperform direct optimization on isolated metrics, they are well suited for the multifaceted nature of drug design as they learn "what a drug looks like" in a more general way. Once trained on sufficient high-quality data, these models can capture a more holistic picture of the molecular space compared to models optimized for a limited set of target metrics. The strength of generative modeling lies in its ability to reproduce patterns seen in the training data.

Monitoring is a runtime verification technique that allows one to check whether an ongoing computation of a system (partial trace) satisfies a given formula. It does not need a complete model of the system, but it typically requires the construction of a deterministic automaton doubly exponential in the size of the formula (in the worst case), which limits its practicality. In this paper, we show that, when considering finite, discrete traces, monitoring of pure past (co)safety fragments of Signal Temporal Logic ( STL) can be reduced to trace checking, that is, evaluation of a formula over a trace, that can be performed in time polynomial in the size of the formula and the length of the trace. By exploiting such a result, we develop a GPU-accelerated framework for interpretable early failure detection based on vectorized trace checking, that employs genetic programming to learn temporal properties from historical trace data. The framework shows a 2-10% net improvement in key performance metrics compared to the state-of-the-art methods.

Federated Learning (FL) enables collaborative model training across multiple clients without sharing private data. We consider FL scenarios wherein FL clients are subject to adversarial (Byzantine) attacks, while the FL server is trusted (honest) and has a trustworthy side dataset. This may correspond to, e.g., cases where the server possesses trusted data prior to federation, or to the presence of a trusted client that temporarily assumes the server role. Our approach requires only two honest participants, i.e., the server and one client, to function effectively, without prior knowledge of the number of malicious clients. Theoretical analysis demonstrates bounded optimality gaps even under strong Byzantine attacks. Experimental results show that our algorithm significantly outperforms standard and robust FL baselines such as Mean, Trimmed Mean, Median, Krum, and Multi-Krum under various attack strategies including label flipping, sign flipping, and Gaussian noise addition across MNIST, FMNIST, and CIFAR-10 benchmarks using the Flower framework. Keywords: Federated Learning Byzantine attacks Data Poisoning Robust Aggregation.

The integration of machine learning and deep learning has transformed data analytics in biomechanics, enabled by extensive wearable sensor data. However, the field faces challenges such as limited large-scale datasets and high data acquisition costs, which hinder the development of robust algorithms. Data augmentation techniques show promise in addressing these issues, but their application to biomechanical time-series data requires comprehensive evaluation. This scoping review investigates data augmentation methods for time-series data in the biomechanics domain. It analyzes current approaches for augmenting and generating time-series datasets, evaluates their effectiveness, and offers recommendations for applying these techniques in biomechanics. Four databases, PubMed, IEEE Xplore, Scopus, and Web of Science, were searched for studies published between 2013 and 2024. Following PRISMA-ScR guidelines, a two-stage screening identified 21 relevant publications. Results show that there is no universally preferred method for augmenting biomechanical time-series data; instead, methods vary based on study objectives. A major issue identified is the absence of soft tissue artifacts in synthetic data, leading to discrepancies referred to as the synthetic gap. Moreover, many studies lack proper evaluation of augmentation methods, making it difficult to assess their effects on model performance and data quality. This review highlights the critical role of data augmentation in addressing limited dataset availability and improving model generalization in biomechanics. Tailoring augmentation strategies to the characteristics of biomechanical data is essential for advancing predictive modeling. A better understanding of how different augmentation methods impact data quality and downstream tasks will be key to developing more effective and realistic techniques.

Benchmarks shape progress in AI research. A useful benchmark should be both difficult and realistic: questions should challenge frontier models while also reflecting real-world usage. Yet, current paradigms face a difficulty-realism tension: exam-style benchmarks are often made artificially difficult with limited real-world value, while benchmarks based on real user interaction often skew toward easy, high-frequency problems. In this work, we explore a radically different paradigm: assessing models on unsolved questions. Rather than a static benchmark scored once, we curate unsolved questions and evaluate models asynchronously over time with validator-assisted screening and community verification. We introduce UQ, a testbed of 500 challenging, diverse questions sourced from Stack Exchange, spanning topics from CS theory and math to sci-fi and history, probing capabilities including reasoning, factuality, and browsing. UQ is difficult and realistic by construction: unsolved questions are often hard and naturally arise when humans seek answers, thus solving them yields direct real-world value. Our contributions are threefold: (1) UQ-Dataset and its collection pipeline combining rule-based filters, LLM judges, and human review to ensure question quality (e.g., well-defined and difficult); (2) UQ-Validators, compound validation strategies that leverage the generator-validator gap to provide evaluation signals and pre-screen candidate solutions for human review; and (3) UQ-Platform, an open platform where experts collectively verify questions and solutions. The top model passes UQ-validation on only 15% of questions, and preliminary human verification has already identified correct answers among those that passed. UQ charts a path for evaluating frontier models on real-world, open-ended challenges, where success pushes the frontier of human knowledge. We release UQ at https://uq.stanford.edu.

Mixture of Experts (MoE) models have enabled the scaling of Large Language Models (LLMs) and Vision Language Models (VLMs) by achieving massive parameter counts while maintaining computational efficiency. However, MoEs introduce several inference-time challenges, including load imbalance across experts and the additional routing computational overhead. To address these challenges and fully harness the benefits of MoE, a systematic evaluation of hardware acceleration techniques is essential. We present MoE-Inference-Bench, a comprehensive study to evaluate MoE performance across diverse scenarios. We analyze the impact of batch size, sequence length, and critical MoE hyperparameters such as FFN dimensions and number of experts on throughput. We evaluate several optimization techniques on Nvidia H100 GPUs, including pruning, Fused MoE operations, speculative decoding, quantization, and various parallelization strategies. Our evaluation includes MoEs from the Mixtral, DeepSeek, OLMoE and Qwen families. The results reveal performance differences across configurations and provide insights for the efficient deployment of MoEs.

Text-to-image generators (T2Is) are liable to produce images that perpetuate social stereotypes, especially in regards to race or skin tone. We use a comprehensive set of 93 stigmatized identities to determine that three versions of Stable Diffusion (v1.5, v2.1, and XL) systematically associate stigmatized identities with certain skin tones in generated images. We find that SD XL produces skin tones that are 13.53% darker and 23.76% less red (both of which indicate higher likelihood of societal discrimination) than previous models and perpetuate societal stereotypes associating people of color with stigmatized identities. SD XL also shows approximately 30% less variability in skin tones when compared to previous models and 18.89-56.06% compared to human face datasets. Measuring variability through metrics which directly correspond to human perception suggest a similar pattern, where SD XL shows the least amount of variability in skin tones of people with stigmatized identities and depicts most (60.29%) stigmatized identities as being less diverse than non-stigmatized identities. Finally, SD shows more homogenization of skin tones of racial and ethnic identities compared to other stigmatized or non-stigmatized identities, reinforcing incorrect equivalence of biologically-determined skin tone and socially-constructed racial and ethnic identity. Because SD XL is the largest and most complex model and users prefer its generations compared to other models examined in this study, these findings have implications for the dynamics of bias amplification in T2Is, increasing representational harms and challenges generating diverse images depicting people with stigmatized identities.

Claim normalization is an integral part of any automatic fact-check verification system. It parses the typically noisy claim data, such as social media posts into normalized claims, which are then fed into downstream veracity classification tasks. The CheckThat! 2025 Task 2 focuses specifically on claim normalization and spans 20 languages under monolingual and zero-shot conditions. Our proposed solution consists of a lightweight \emph{retrieval-first, LLM-backed} pipeline, in which we either dynamically prompt a GPT-4o-mini with in-context examples, or retrieve the closest normalization from the train dataset directly. On the official test set, the system ranks near the top for most monolingual tracks, achieving first place in 7 out of of the 13 languages. In contrast, the system underperforms in the zero-shot setting, highlighting the limitation of the proposed solution.

Generative modeling of discrete variables is challenging yet crucial for applications in natural language processing and biological sequence design. We introduce the Shortlisting Model (SLM), a novel simplex-based diffusion model inspired by progressive candidate pruning. SLM operates on simplex centroids, reducing generation complexity and enhancing scalability. Additionally, SLM incorporates a flexible implementation of classifier-free guidance, enhancing unconditional generation performance. Extensive experiments on DNA promoter and enhancer design, protein design, character-level and large-vocabulary language modeling demonstrate the competitive performance and strong potential of SLM. Our code can be found at https://github.com/GenSI-THUAIR/SLM

Mock trial has long served as an important platform for legal professional training and education. It not only helps students learn about realistic trial procedures, but also provides practical value for case analysis and judgment prediction. Traditional mock trials are difficult to access by the public because they rely on professional tutors and human participants. Fortunately, the rise of large language models (LLMs) provides new opportunities for creating more accessible and scalable court simulations. While promising, existing research mainly focuses on agent construction while ignoring the systematic design and evaluation of court simulations, which are actually more important for the credibility and usage of court simulation in practice. To this end, we present the first court simulation framework -- SimCourt -- based on the real-world procedure structure of Chinese courts. Our framework replicates all 5 core stages of a Chinese trial and incorporates 5 courtroom roles, faithfully following the procedural definitions in China. To simulate trial participants with different roles, we propose and craft legal agents equipped with memory, planning, and reflection abilities. Experiment on legal judgment prediction show that our framework can generate simulated trials that better guide the system to predict the imprisonment, probation, and fine of each case. Further annotations by human experts show that agents' responses under our simulation framework even outperformed judges and lawyers from the real trials in many scenarios. These further demonstrate the potential of LLM-based court simulation.