Pasco Department
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Molecular Machine Learning in Chemical Process Design
Rittig, Jan G., Dahmen, Manuel, Grohe, Martin, Schwaller, Philippe, Mitsos, Alexander
We present a perspective on molecular machine learning (ML) in the field of chemical process engineering. Recently, molecular ML has demonstrated great potential in (i) providing highly accurate predictions for properties of pure components and their mixtures, and (ii) exploring the chemical space for new molecular structures. We review current state-of-the-art molecular ML models and discuss research directions that promise further advancements. This includes ML methods, such as graph neural networks and transformers, which can be further advanced through the incorporation of physicochemical knowledge in a hybrid or physics-informed fashion. Then, we consider leveraging molecular ML at the chemical process scale, which is highly desirable yet rather unexplored. We discuss how molecular ML can be integrated into process design and optimization formulations, promising to accelerate the identification of novel molecules and processes. To this end, it will be essential to create molecule and process design benchmarks and practically validate proposed candidates, possibly in collaboration with the chemical industry.
- Europe > Slovenia > Drava > Municipality of Benedikt > Benedikt (0.04)
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Private LoRA Fine-tuning of Open-Source LLMs with Homomorphic Encryption
Frery, Jordan, Bredehoft, Roman, Klemsa, Jakub, Meyre, Arthur, Stoian, Andrei
Preserving data confidentiality during the fine-tuning of open-source Large Language Models (LLMs) is crucial for sensitive applications. This work introduces an interactive protocol adapting the Low-Rank Adaptation (LoRA) technique for private fine-tuning. Homomorphic Encryption (HE) protects the confidentiality of training data and gradients handled by remote worker nodes performing the bulk of computations involving the base model weights. The data owner orchestrates training, requiring minimal local computing power and memory, thus alleviating the need for expensive client-side GPUs. We demonstrate feasibility by fine-tuning a Llama-3.2-1B model, presenting convergence results using HE-compatible quantization and performance benchmarks for HE computations on GPU hardware. This approach enables applications such as confidential knowledge base question answering, private codebase fine-tuning for AI code assistants, AI agents for drafting emails based on a company's email archive, and adapting models to analyze sensitive legal or healthcare documents.
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Anomaly Detection in Dynamic Graphs: A Comprehensive Survey
Ekle, Ocheme Anthony, Eberle, William
This survey paper presents a comprehensive and conceptual overview of anomaly detection using dynamic graphs. We focus on existing graph-based anomaly detection (AD) techniques and their applications to dynamic networks. The contributions of this survey paper include the following: i) a comparative study of existing surveys on anomaly detection; ii) a Dynamic Graph-based Anomaly Detection (DGAD) review framework in which approaches for detecting anomalies in dynamic graphs are grouped based on traditional machine-learning models, matrix transformations, probabilistic approaches, and deep-learning approaches; iii) a discussion of graphically representing both discrete and dynamic networks; and iv) a discussion of the advantages of graph-based techniques for capturing the relational structure and complex interactions in dynamic graph data. Finally, this work identifies the potential challenges and future directions for detecting anomalies in dynamic networks. This DGAD survey approach aims to provide a valuable resource for researchers and practitioners by summarizing the strengths and limitations of each approach, highlighting current research trends, and identifying open challenges. In doing so, it can guide future research efforts and promote advancements in anomaly detection in dynamic graphs. Keywords: Graphs, Anomaly Detection, dynamic networks,Graph Neural Networks (GNN), Node anomaly, Graph mining.
- Europe > Austria > Vienna (0.14)
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- North America > United States > California > Santa Clara County > Palo Alto (0.04)
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PlainMamba: Improving Non-Hierarchical Mamba in Visual Recognition
Yang, Chenhongyi, Chen, Zehui, Espinosa, Miguel, Ericsson, Linus, Wang, Zhenyu, Liu, Jiaming, Crowley, Elliot J.
We present PlainMamba: a simple non-hierarchical state space model (SSM) designed for general visual recognition. The recent Mamba model has shown how SSMs can be highly competitive with other architectures on sequential data and initial attempts have been made to apply it to images. In this paper, we further adapt the selective scanning process of Mamba to the visual domain, enhancing its ability to learn features from two-dimensional images by (i) a continuous 2D scanning process that improves spatial continuity by ensuring adjacency of tokens in the scanning sequence, and (ii) direction-aware updating which enables the model to discern the spatial relations of tokens by encoding directional information. Our architecture is designed to be easy to use and easy to scale, formed by stacking identical PlainMamba blocks, resulting in a model with constant width throughout all layers. The architecture is further simplified by removing the need for special tokens. We evaluate PlainMamba on a variety of visual recognition tasks including image classification, semantic segmentation, object detection, and instance segmentation. Our method achieves performance gains over previous non-hierarchical models and is competitive with hierarchical alternatives. For tasks requiring high-resolution inputs, in particular, PlainMamba requires much less computing while maintaining high performance.
- North America > United States > Minnesota > Hennepin County > Minneapolis (0.14)
- South America > Peru > Pasco Department (0.04)
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DiscDiff: Latent Diffusion Model for DNA Sequence Generation
Li, Zehui, Ni, Yuhao, Beardall, William A V, Xia, Guoxuan, Das, Akashaditya, Stan, Guy-Bart, Zhao, Yiren
This paper introduces a novel framework for DNA sequence generation, comprising two key components: DiscDiff, a Latent Diffusion Model (LDM) tailored for generating discrete DNA sequences, and Absorb-Escape, a post-training algorithm designed to refine these sequences. Absorb-Escape enhances the realism of the generated sequences by correcting `round errors' inherent in the conversion process between latent and input spaces. Our approach not only sets new standards in DNA sequence generation but also demonstrates superior performance over existing diffusion models, in generating both short and long DNA sequences. Additionally, we introduce EPD-GenDNA, the first comprehensive, multi-species dataset for DNA generation, encompassing 160,000 unique sequences from 15 species. We hope this study will advance the generative modelling of DNA, with potential implications for gene therapy and protein production.
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Latent Diffusion Model for DNA Sequence Generation
Li, Zehui, Ni, Yuhao, Huygelen, Tim August B., Das, Akashaditya, Xia, Guoxuan, Stan, Guy-Bart, Zhao, Yiren
The harnessing of machine learning, especially deep generative models, has opened up promising avenues in the field of synthetic DNA sequence generation. Whilst Generative Adversarial Networks (GANs) have gained traction for this application, they often face issues such as limited sample diversity and mode collapse. On the other hand, Diffusion Models are a promising new class of generative models that are not burdened with these problems, enabling them to reach the state-of-the-art in domains such as image generation. In light of this, we propose a novel latent diffusion model, DiscDiff, tailored for discrete DNA sequence generation. By simply embedding discrete DNA sequences into a continuous latent space using an autoencoder, we are able to leverage the powerful generative abilities of continuous diffusion models for the generation of discrete data. Additionally, we introduce Fr\'echet Reconstruction Distance (FReD) as a new metric to measure the sample quality of DNA sequence generations. Our DiscDiff model demonstrates an ability to generate synthetic DNA sequences that align closely with real DNA in terms of Motif Distribution, Latent Embedding Distribution (FReD), and Chromatin Profiles. Additionally, we contribute a comprehensive cross-species dataset of 150K unique promoter-gene sequences from 15 species, enriching resources for future generative modelling in genomics. We will make our code public upon publication.
- South America > Peru > Junín Department (0.14)
- South America > Peru > Ucayali Department (0.04)
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