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Predicting the 3D conformation of small molecules within protein binding sites is a key challenge in drug design. When a crystallized reference ligand (template) is available, it provides geometric priors that can guide 3D pose prediction. We present a two-stage method for ligand conformation generation guided by such templates. In the first stage, we introduce a molecular alignment approach based on flow-matching to generate 3D coordinates for the ligand, using the template structure as a reference. In the second stage, a differentiable pose optimization procedure refines this conformation based on shape and pharmacophore similarities, internal energy, and, optionally, the protein binding pocket. We introduce a new benchmark of ligand pairs co-crystallized with the same target to evaluate our approach and show that it outperforms standard docking tools and open-access alignment methods, especially in cases involving low similarity to the template or high ligand flexibility.

When agents trade in a Duality-based Cost Function prediction market, they collectively implement the learning algorithm Follow-The-Regularized-Leader [Abernethy et al., 2013]. We ask whether other learning algorithms could be used to inspire the design of prediction markets. By decomposing and modifying the Duality-based Cost Function Market Maker's (DCFMM) pricing mechanism, we propose a new prediction market, called the Smooth Quadratic Prediction Market, the incentivizes agents to collectively implement general steepest gradient descent. Relative to the DCFMM, the Smooth Quadratic Prediction Market has a better worst-case monetary loss for AD securities while preserving axiom guarantees such as the existence of instantaneous price, information incorporation, expressiveness, no arbitrage, and a form of incentive compatibility. To motivate the application of the Smooth Quadratic Prediction Market, we independently examine agents' trading behavior under two realistic constraints: bounded budgets and buy-only securities. Finally, we provide an introductory analysis of an approach to facilitate adaptive liquidity using the Smooth Quadratic Prediction Market. Our results suggest future designs where the price update rule is separate from the fee structure, yet guarantees are preserved.

We introduce Aeolus, a large-scale Multi-modal Flight Delay Dataset designed to advance research on flight delay prediction and support the development of foundation models for tabular data. Existing datasets in this domain are typically limited to flat tabular structures and fail to capture the spatiotemporal dynamics inherent in delay propagation. Aeolus addresses this limitation by providing three aligned modalities: (i) a tabular dataset with rich operational, meteorological, and airportlevel features for over 50 million flights; (ii) a flight chain module that models delay propagation along sequential flight legs, capturing upstream and downstream dependencies; and (iii) a flight network graph that encodes shared aircraft, crew, and airport resource connections, enabling cross-flight relational reasoning. The dataset is carefully constructed with temporal splits, comprehensive features, and strict leakage prevention to support realistic and reproducible machine learning evaluation. Aeolus supports a broad range of tasks, including regression, classification, temporal structure modeling, and graph learning, serving as a unified benchmark across tabular, sequential, and graph modalities. We release baseline experiments and preprocessing tools to facilitate adoption.

Self-supervised learning (SSL) has achieved major advances in natural images and video understanding, but challenges remain in domains like echocardiography (heart ultrasound) due to subtle anatomical structures, complex temporal dynamics, and the current lack of domain-specific pre-trained models. Existing SSL approaches such as contrastive, masked modeling, and clustering-based methods struggle with high intersample similarity, sensitivity to low PSNR inputs common in ultrasound, or aggressive augmentations that distort clinically relevant features.

Integrating large pre-trained models into federated learning (FL) can significantly improve generalization and convergence efficiency. A widely adopted strategy freezes the pre-trained backbone and fine-tunes a lightweight task head, thereby reducing computational and communication costs. However, this partial fine-tuning paradigm introduces new security risks, making the system vulnerable to poisoned updates and backdoor attacks. To address these challenges, we propose FedRACE, a unified framework for robust FL with partially frozen models. FedRACE comprises two core components: HStat-Net, a hierarchical network that refines frozen features into compact, linearly separable representations; and DevGuard, a server-side mechanism that detects malicious clients by evaluating statistical deviance in class-level predictions modeling generalized linear models (GLMs). DevGuard further incorporates adaptive thresholding based on theoretical misclassification bounds and employs randomized majority voting to enhance detection reliability. We implement FEDRACE on the FedScale platform and evaluate it on CIFAR-100, Food-101, and Tiny ImageNet under diverse attack scenarios. FedRACE achieves a true positive rate of up to 99.3% with a false positive rate below 1.2%, while preserving model accuracy and improving generalization.

Pokemon Go became a worldwide hit after its launch - but players may not know that their game data trained AI that will potentially help military drones during war. Pokemon Go became a worldwide hit after its launch - but players may not know that their game data trained AI that will potentially help military drones during war. Fri 12 Jun 2026 03.06 EDTLast modified on Fri 12 Jun 2026 03.38 EDT An AI model trained on data collected from users of Pokémon Go will potentially help military drones find their location in war zones. Pokémon Go, a 2016 augmented reality mobile game, allowed players to find and catch Pokémon in the real world using the cameras on their mobile phones, and exploded in popularity. In 2018, the company reported having more than 800m downloads worldwide.

In this work, we introduce Erasure of Language Memory (ELM), a principled approach to concept-level unlearning that operates by matching distributions defined by the model's own introspective classification capabilities. Our key insight is that effective unlearning should leverage the model's ability to evaluate its own knowledge, using the language model itself as a classifier to identify and reduce the likelihood of generating content related to undesired concepts. ELM applies this framework to create targeted low-rank updates that reduce generation probabilities for concept-specific content while preserving the model's broader capabilities. We demonstrate ELM's efficacy on biosecurity, cybersecurity, and literary domain erasure tasks. Comparative evaluation reveals that ELM-modified models achieve near-random performance on assessments targeting erased concepts, while simultaneously preserving generation coherence, maintaining benchmark performance on unrelated tasks, and exhibiting strong robustness to adversarial attacks.

Large Language Models (LLMs) demonstrate human-level or even superior language abilities, effectively modeling syntactic structures, yet the specific computational units responsible remain unclear. A key question is whether LLM behavioral capabilities stem from mechanisms akin to those in the human brain. To address these questions, we introduce the Hierarchical Frequency Tagging Probe (HFTP), a tool that utilizes frequency-domain analysis to identify neuron-wise components of LLMs (e.g., individual Multilayer Perceptron (MLP) neurons) and cortical regions (via intracranial recordings) encoding syntactic structures. Our results show that models such as GPT-2, Gemma, Gemma 2, Llama 2, Llama 3.1, and GLM-4 process syntax in analogous layers, while the human brain relies on distinct cortical regions for different syntactic levels. Representational similarity analysis reveals a stronger alignment between LLM representations and the left hemisphere of the brain (dominant in language processing). Notably, upgraded models exhibit divergent trends: Gemma 2 shows greater brain similarity than Gemma, while Llama 3.1 shows less alignment with the brain compared to Llama 2. These findings offer new insights into the interpretability of LLM behavioral improvements, raising questions about whether these advancements are driven by human-like or non-human-like mechanisms, and establish HFTP as a valuable tool bridging computational linguistics and cognitive neuroscience. This project is available at https://github.com/LilTiger/HFTP.

Generating realistic brain connectivity matrices is key to analyzing population heterogeneity in brain organization, understanding disease, and augmenting data in challenging classification problems. Functional connectivity matrices lie in constrained spaces--such as the set of symmetric positive definite or correlation matrices--that can be modeled as Riemannian manifolds. However, using Riemannian tools typically requires redefining core operations (geodesics, norms, integration), making generative modeling computationally inefficient. In this work, we propose DiffeoCFM, an approach that enables conditional flow matching (CFM) on matrix manifolds by exploiting pullback metrics induced by global diffeomorphisms on Euclidean spaces. We show that Riemannian CFM with such metrics is equivalent to applying standard CFM after data transformation. This equivalence allows efficient vector field learning, and fast sampling with standard ODE solvers.