Designing de novo 3D molecules with desirable properties remains a fundamental challenge in drug discovery and molecular engineering. While diffusion models have demonstrated remarkable capabilities in generating high-quality 3D molecular structures, they often struggle to effectively control complex multi-objective constraints critical for real-world applications. In this study, we propose an uncertainty-aware Reinforcement Learning (RL) framework to guide the optimization of 3D molecular diffusion models toward multiple property objectives while enhancing the overall quality of the generated molecules. Our method leverages surrogate models with predictive uncertainty estimation to dynamically shape reward functions, facilitating balance across multiple optimization objectives. We comprehensively evaluate our framework across three benchmark datasets and multiple diffusion model architectures, consistently outperforming baselines for molecular quality and property optimization. Additionally, Molecular Dynamics (MD) simulations and ADMET profiling of top generated candidates indicate promising drug-like behavior and binding stability, comparable to known Epidermal Growth Factor Receptor (EGFR) inhibitors. Our results demonstrate the strong potential of RL-guided generative diffusion models for advancing automated molecular design.

Although recent semantic-level watermarking methods demonstrate strong resistance against conventional pixel-level removal attacks, their robustness against more advanced removal strategies remains underexplored, raising concerns about their reliability in practical scenarios. Existing removal attacks primarily operate in the pixel domain without altering image semantics, which limits their effectiveness against semantic-level watermarks. In this paper, we propose Next Frame Prediction Attack (NFPA), the first semantic-level removal attack. Unlike pixel-level attacks, NFPA formulates watermark removal as a video generation task: it treats the watermarked image as the initial frame and aims to subtly manipulate the image semantics to generate the next-frame image, i.e., the unwatermarked image. We conduct a comprehensive evaluation on eight state-of-the-art image watermarking schemes, demonstrating that NFPA consistently outperforms thirteen removal attack baselines in terms of the trade-off between watermark removal and image quality. Our results reveal the vulnerabilities of current image watermarking methods and highlight the urgent need for more robust watermarks.

Recent advances in large-scale neural recordings have enabled accurate decoding of behavior and cognitive states, yet decoding anatomical regions remains underexplored, despite being crucial for consistent targeting in multiday recordings and effective deep brain stimulation. Current approaches typically rely on external anatomical information, from atlas-based planning to post hoc histology, which are limited in precision, longitudinal applicability, and real-time feedback. In this work, we develop a self-supervised learning framework, Lfp2vec, to infer anatomical regions directly from the neural signal in vivo. We adapt an audio-pretrained transformer model by continuing self-supervised training on a large corpus of unlabeled local-field-potential (LFP) data, then fine-tuning for anatomical region decoding. Ablations show that combining out-of-domain initialization with in-domain self-supervision outperforms training from scratch. We demonstrate that our method achieves strong zero-shot generalization across different labs and probe geometries, and outperforming state-of-the-art self-supervised models on electrophysiology data. The learned embeddings form anatomically coherent clusters and transfer effectively to downstream tasks like disease classification with minimal fine-tuning. Altogether, our approach enables zero-shot prediction of brain regions in novel subjects, demonstrates that LFP signals encode rich anatomical information, and establishes self-supervised learning on raw LFP as a foundation to learn representations that can be tuned for diverse neural decoding tasks.

Pre-trained Large language models (LLMs) have shown impressive advancements in functional magnetic resonance imaging (fMRI) analysis and causal discovery. Considering the unique nature of the causal discovery field, which focuses on extracting causal graphs from observed data, research on LLMs in this field is still at an early exploratory stage. As a subfield of causal discovery, effective connectivity (EC) has received even less attention, and LLM-based approaches in EC remain unexplored. Existing LLM-based approaches for causal discovery typically rely on iterative querying to assess the causal influence between variable pairs, without any model adaptation or fine-tuning, making them ill-suited for handling the cross-modal gap and complex causal structures. To this end, we propose BrainEC-LLM, the first method to fine-tune LLMs for estimating brain EC from fMRI data. Specifically, multiscale decomposition mixing module decomposes fMRI time series data into short-term and long-term multiscale trends, then mixing them in bottom-up (fine to coarse) and top-down (coarse to fine) manner to extract multiscale temporal variations. And cross attention is applied with pre-trained word embeddings to ensure consistency between the fMRI input and pre-trained natural language. The experimental results on simulated and real resting-state fMRI datasets demonstrate that BrainEC-LLM can achieve superior performance when compared to state-of-the-art baselines.

Extracting neural signals at the single motor neuron level provides an optimal control signal for neuroprosthetic applications. However, current algorithms to decompose motor units from high-density electromyography (HD-EMG) are time-consuming and inconsistent, limiting their application to controlled scenarios in a research setting. We introduce MUelim, an algorithm for efficient motor unit decomposition that uses approximate joint diagonalization with a subtractive approach to rapidly identify and refine candidate sources. The algorithm incorporates an extend-lag procedure to augment data for enhanced source separability prior to diagonalization. By systematically iterating and eliminating redundant or noisy sources, MUelim achieves high decomposition accuracy while significantly reducing computational complexity, making it well-suited for real-time applications.

Pretrained language models are remarkably effective in aligning with human brain responses elicited by natural language stimuli, positioning them as promising model organisms for studying language processing in the brain. However, existing approaches for both estimating and improving this brain alignment are participant-dependent and highly affected by the amount of data available per participant, hindering both generalization to new participants and population-level analyses. In this work, we address these limitations by introducing a scalable, generalizable brain-tuning method, in which we fine-tune pretrained speech language models to jointly predict fMRI responses from multiple participants. We demonstrate that the resulting brain-tuned models exhibit strong individual brain alignment while generalizing across participants. Specifically, our method leads to 1) a 5-fold decrease in the amount of fMRI data needed to predict brain data from new participants, 2) up to a 50\% increase in the overall brain alignment, and 3) strong generalization to new unseen datasets. Furthermore, this multi-participant brain-tuning additionally improves downstream performance on semantic tasks, suggesting that training using brain data from multiple participants leads to more generalizable semantic representations. Taken together, these findings demonstrate a bidirectional benefit between neuroscience and AI, helping bridge the gap between the two fields.

This position paper argues that there is an urgent need to restructure markets for the information that goes into AI systems. Specifically, small-to-medium sized producers of information (such as journalists, news organizations, researchers, and creative professionals) need to be able to appoint representatives who can carry out collective bargaining with AI product builders in order to receive a reasonable terms and a fair return on the informational value they contribute. Obstacles to this market structure can be removed through technical work that facilitates collective bargaining in the information economy (e.g., explainable data value estimation and federated data management tools) and regulatory/policy interventions (e.g., support for trusted data intermediary organizations that represent guilds or syndicates of information producers). We argue that without collective bargaining in the information economy, AI will exacerbate a large-scale information market failure that will lead not only to undesirable concentration of capital, but also to a potential ecological collapse in the informational commons. On the other hand, collective bargaining in the information economy can create market conditions necessary for a pro-social AI future. We provide concrete actions that can be taken to support a coalition-based approach to achieve this.

The model was pretrained on two of the largest neuroimaging datasets to date, encompassing 64,594 T1-weighted structural MRI 3D volumes ( 14 million images) and 70,933 functional MRI (fMRI) time series. BrainHarmonix is grounded in two foundational neuroscience principles: - structural and functional modalities offer distinct yet synergistic insights into brain organization; - brain functional dynamics are shaped by cortical morphology. The modular pretraining process involves single-modality training with geometric pre-alignment followed by modality fusion through shared brain hub tokens. Notably, our dynamics encoder uniquely handles fMRI time series with heterogeneous repetition times (TRs), addressing a major limitation in existing models. BrainHarmonix is also the first to deeply compress high-dimensional neuroimaging signals into unified, continuous 1D tokens, forming a compact latent space of the human brain. BrainHarmonix achieves strong generalization across diverse downstream tasks, including neurodevelopmental and neurodegenerative disorder classification and cognition prediction - consistently outperforming previous approaches. Our models - pretrained on 8 H100 GPUs - aim to catalyze a new era of AI-driven neuroscience powered by large-scale multimodal neuroimaging.

Structure-based drug design (SBDD), aiming to generate 3D molecules with high binding affinity toward target proteins, is a vital approach in novel drug discovery. Although recent generative models have shown great potential, they suffer from unstable probability dynamics and mismatch between generated molecule size and the protein pockets geometry, resulting in inconsistent quality and off-target effects. We propose PAFlow, a novel target-aware molecular generation model featuring prior interaction guidance and a learnable atom number predictor. PAFlow adopts the efficient flow matching framework to model the generation process and constructs a new form of conditional flow matching for discrete atom types. A protein-ligand interaction predictor is incorporated to guide the vector field toward higher-affinity regions during generation, while an atom number predictor based on protein pocket information is designed to better align generated molecule size with target geometry. Extensive experiments on the CrossDocked2020 benchmark show that PAFlow achieves a new state-of-the-art in binding affinity (up to -8.31 Avg. Vina Score), simultaneously maintains favorable molecular properties.

Weak-to-strong generalization--where a student model trained on imperfect labels generated by a weaker teacher nonetheless surpasses that teacher--has been widely observed, but the mechanisms that enable it have remained poorly understood. In this paper, through a theoretical analysis of simple models, we uncover three core mechanisms that can drive this phenomenon. First, by analyzing ridge linear regression, we study the interplay between the teacher and student regularization parameters and prove that a student can compensate for a teacher's under-regularization and achieve lower test error. We also analyze the role of the parameterization regime of the models and show that qualitatively different phenomena can happen in different regimes. Second, by analyzing weighted ridge linear regression, we show that a student model with a regularization structure better aligned to the target function, can outperform its teacher. Third, in a nonlinear multi index learning setting, we demonstrate that a student can learn easy, task-specific features from the teacher while leveraging its own broader pre-training to learn hard to learn features that the teacher cannot capture.