Molecular dynamics (MD) is a powerful technique for studying microscopic phenomena, but its computational cost has driven significant interest in the development of deep learning-based surrogate models. We introduce generative modeling of molecular trajectories as a paradigm for learning flexible multi-task surrogate models of MD from data. By conditioning on appropriately chosen frames of the trajectory, we show such generative models can be adapted to diverse tasks such as forward simulation, transition path sampling, and trajectory upsampling. By alternatively conditioning on part of the molecular system and inpainting the rest, we also demonstrate the first steps towards dynamics-conditioned molecular design. We validate the full set of these capabilities on tetrapeptide simulations and show that our model can produce reasonable ensembles of protein monomers. Altogether, our work illustrates how generative modeling can unlock value from MD data towards diverse downstream tasks that are not straightforward to address with existing methods or even MD itself. Code is available at https://github.com/bjing2016/mdgen.

Federated Learning (FL) emerges as a distributed machine learning approach that addresses privacy concerns by training AI models locally on devices. Decentralized Federated Learning (DFL) extends the FL paradigm by eliminating the central server, thereby enhancing scalability and robustness through the avoidance of a single point of failure. However, DFL faces significant challenges in optimizing security, as most Byzantine-robust algorithms proposed in the literature are designed for centralized scenarios. In this paper, we present a novel Byzantine-robust aggregation algorithm to enhance the security of Decentralized Federated Learning environments, coined WFAgg. This proposal handles the adverse conditions and strength robustness of dynamic decentralized topologies at the same time by employing multiple filters to identify and mitigate Byzantine attacks. Experimental results demonstrate the effectiveness of the proposed algorithm in maintaining model accuracy and convergence in the presence of various Byzantine attack scenarios, outperforming state-of-the-art centralized Byzantine-robust aggregation schemes (such as Multi-Krum or Clustering). These algorithms are evaluated on an IID image classification problem in both centralized and decentralized scenarios.

Reinforcement Learning from Human Feedback (RLHF) and derivative techniques like Direct Preference Optimization (DPO) are task-alignment algorithms used to repurpose general, foundational models for specific tasks. We show that applying task-alignment to neural machine translation (NMT) addresses an existing task--data mismatch in NMT, leading to improvements across all languages of a multilingual model, even when task-alignment is only applied to a subset of those languages. We do so by introducing Direct Quality Optimization (DQO), a variant of DPO leveraging a pre-trained translation quality estimation model as a proxy for human preferences, and verify the improvements with both automatic metrics and human evaluation.

The paper introduces a Fuzzy-based Attention (Fuzzy Attention Layer) mechanism, a novel computational approach to enhance the interpretability and efficacy of neural models in psychological research. The proposed Fuzzy Attention Layer mechanism is integrated as a neural network layer within the Transformer Encoder model to facilitate the analysis of complex psychological phenomena through neural signals, such as those captured by functional Near-Infrared Spectroscopy (fNIRS). By leveraging fuzzy logic, the Fuzzy Attention Layer is capable of learning and identifying interpretable patterns of neural activity. This capability addresses a significant challenge when using Transformer: the lack of transparency in determining which specific brain activities most contribute to particular predictions. Our experimental results demonstrated on fNIRS data from subjects engaged in social interactions involving handholding reveal that the Fuzzy Attention Layer not only learns interpretable patterns of neural activity but also enhances model performance. Additionally, the learned patterns provide deeper insights into the neural correlates of interpersonal touch and emotional exchange. The application of our model shows promising potential in deciphering the subtle complexities of human social behaviors, thereby contributing significantly to the fields of social neuroscience and psychological AI.

Based on the numerical manifold method principle, we developed a mathematical framework of a neural network manifold: Deep Manifold and discovered that neural networks: 1) is numerical computation combining forward and inverse; 2) have near infinite degrees of freedom; 3) exponential learning capacity with depth; 4) have self-progressing boundary conditions; 5) has training hidden bottleneck. We also define two concepts: neural network learning space and deep manifold space and introduce two concepts: neural network intrinsic pathway and fixed point. We raise three fundamental questions: 1). What is the training completion definition; 2). where is the deep learning convergence point (neural network fixed point); 3). How important is token timestamp in training data given negative time is critical in inverse problem.

The number of companies listed on the NYSE has been growing exponentially, creating a significant challenge for market analysts, traders, and stockholders who must monitor and assess the performance and strategic shifts of a large number of companies regularly. There is an increasing need for a fast, cost-effective, and comprehensive method to evaluate the performance and detect and compare many companies' strategy changes efficiently. We propose a novel data-driven approach that leverages large language models (LLMs) to systematically analyze and rate the performance of companies based on their SEC 10-K filings. These filings, which provide detailed annual reports on a company's financial performance and strategic direction, serve as a rich source of data for evaluating various aspects of corporate health, including confidence, environmental sustainability, innovation, and workforce management. We also introduce an automated system for extracting and preprocessing 10-K filings. This system accurately identifies and segments the required sections as outlined by the SEC, while also isolating key textual content that contains critical information about the company. This curated data is then fed into Cohere's Command-R+ LLM to generate quantitative ratings across various performance metrics. These ratings are subsequently processed and visualized to provide actionable insights. The proposed scheme is then implemented on an interactive GUI as a no-code solution for running the data pipeline and creating the visualizations. The application showcases the rating results and provides year-on-year comparisons of company performance.

Manual pruning of radiata pine trees presents significant safety risks due to their substantial height and the challenging terrains in which they thrive. To address these risks, this research proposes the development of a drone-based pruning system equipped with specialized pruning tools and a stereo vision camera, enabling precise detection and trimming of branches. Deep learning algorithms, including YOLO and Mask R-CNN, are employed to ensure accurate branch detection, while the Semi-Global Matching algorithm is integrated to provide reliable distance estimation. The synergy between these techniques facilitates the precise identification of branch locations and enables efficient, targeted pruning. Experimental results demonstrate that the combined implementation of YOLO and SGBM enables the drone to accurately detect branches and measure their distances from the drone. This research not only improves the safety and efficiency of pruning operations but also makes a significant contribution to the advancement of drone technology in the automation of agricultural and forestry practices, laying a foundational framework for further innovations in environmental management.

The recently developed retrieval-augmented generation (RAG) technology has enabled the efficient construction of domain-specific applications. However, it also has limitations, including the gap between vector similarity and the relevance of knowledge reasoning, as well as insensitivity to knowledge logic, such as numerical values, temporal relations, expert rules, and others, which hinder the effectiveness of professional knowledge services. In this work, we introduce a professional domain knowledge service framework called Knowledge Augmented Generation (KAG). KAG is designed to address the aforementioned challenges with the motivation of making full use of the advantages of knowledge graph(KG) and vector retrieval, and to improve generation and reasoning performance by bidirectionally enhancing large language models (LLMs) and KGs through five key aspects: (1) LLM-friendly knowledge representation, (2) mutual-indexing between knowledge graphs and original chunks, (3) logical-form-guided hybrid reasoning engine, (4) knowledge alignment with semantic reasoning, and (5) model capability enhancement for KAG. We compared KAG with existing RAG methods in multihop question answering and found that it significantly outperforms state-of-the-art methods, achieving a relative improvement of 19.6% on hotpotQA and 33.5% on 2wiki in terms of F1 score. We have successfully applied KAG to two professional knowledge Q&A tasks of Ant Group, including E-Government Q&A and E-Health Q&A, achieving significant improvement in professionalism compared to RAG methods. Furthermore, we will soon natively support KAG on the opensource KG engine OpenSPG, allowing developers to more easily build rigorous knowledge decision-making or convenient information retrieval services. This will facilitate the localized development of KAG, enabling developers to build domain knowledge services with higher accuracy and efficiency.

Whether a large language model policy is an explicit constitution or an implicit reward model, it is challenging to assess coverage over the unbounded set of real-world situations that a policy must contend with. We introduce an AI policy design process inspired by mapmaking, which has developed tactics for visualizing and iterating on maps even when full coverage is not possible. With Policy Projector, policy designers can survey the landscape of model input-output pairs, define custom regions (e.g., "violence"), and navigate these regions with rules that can be applied to LLM outputs (e.g., if output contains "violence" and "graphic details," then rewrite without "graphic details"). Policy Projector supports interactive policy authoring using LLM classification and steering and a map visualization reflecting the policy designer's work. In an evaluation with 12 AI safety experts, our system helps policy designers to address problematic model behaviors extending beyond an existing, comprehensive harm taxonomy.

The Federal Trade Commission is taking action against DoNotPay, alleging that the AI-powered company billing itself as "the world's first robot lawyer" failed to back its claims that it could replace human legal representation. The agency's complaint argues that DoNotPay did not conduct tests to assess whether its AI chatbot was equivalent to a human lawyer, and that the company did not hire or retain any attorneys of its own. DoNotPay has agreed to a proposed settlement that would see it face fines of 193,000. In addition, the settlement will require DoNotPay to inform customers who subscribed to its service between 2021 and 2023 about the limitations of its offerings. This proposed settlement is part of an FTC program called Operation AI Comply, which is targeting businesses that leverage artificial intelligence to make deceptive claims.