Related papers: SAFE setup for generative molecular design

The importance of mission or safety critical software systems in many application domains of embedded systems is continuously growing, and so is the effort and complexity for reliability and safety analysis. Model driven development is…

Generative models have demonstrated substantial promise in Natural Language Processing (NLP) and have found application in designing molecules, as seen in General Pretrained Transformer (GPT) models. In our efforts to develop such a tool…

As the rapid development of computer vision and the emergence of powerful network backbones and architectures, the application of deep learning in medical imaging has become increasingly significant. Unlike natural images, medical images…

There has been exciting progress in generating images from natural language or layout conditions. However, these methods struggle to faithfully reproduce complex scenes due to the insufficient modeling of multiple objects and their…

Ensuring the safety of Autonomous Driving Systems (ADS) requires realistic and reproducible test scenarios, yet extracting such scenarios from multimodal crash reports remains a major challenge. Large Language Models (LLMs) often…

Recent advancements in computational chemistry have leveraged the power of trans-former-based language models, such as MoLFormer, pre-trained using a vast amount of simplified molecular-input line-entry system (SMILES) sequences, to…

Data scarcity and weak supervision continue to limit the performance of machine learning models in many real-world applications, such as mammography, where Multiple Instance Learning (MIL) often offers the best formulation. While recent…

Recurrent neural networks have been widely used to generate millions of de novo molecules in a known chemical space. These deep generative models are typically setup with LSTM or GRU units and trained with canonical SMILEs. In this study,…

We seek to automate the design of molecules based on specific chemical properties. Our primary contributions are a simpler method for generating SMILES strings guaranteed to be chemically valid, using a combination of a new context-free…

The de novo generation of drug-like molecules capable of inducing desirable phenotypic changes is receiving increasing attention. However, previous methods predominantly rely on expression profiles to guide molecule generation, but overlook…

Despite recent advancements in federated learning (FL), the integration of generative models into FL has been limited due to challenges such as high communication costs and unstable training in heterogeneous data environments. To address…

Machine learning in drug discovery has been focused on virtual screening of molecular libraries using discriminative models. Generative models are an entirely different approach that learn to represent and optimize molecules in a continuous…

Large Language Models (LLMs) have become widely used for Software Engineering (SE) tasks, spanning from function-level code generation to complex repository-level workflows. However, the high latency of autoregressive inference remains a…

Proteins adopt multiple structural conformations to perform their diverse biological functions, and understanding these conformations is crucial for advancing drug discovery. Traditional physics-based simulation methods often struggle with…

Molecular generation plays an important role in drug discovery and materials science, especially in data-scarce scenarios where traditional generative models often struggle to achieve satisfactory conditional generalization. To address this…

The widespread distribution of Large Language Models (LLMs) through public platforms like Hugging Face introduces significant security challenges. While these platforms perform basic security scans, they often fail to detect subtle…

From the relative scarcity of training data to the lack of standardized benchmarks, the development of foundation models for polymers face significant and multi-faceted challenges. At the core, many of these issues are tied directly to the…

Ensuring robust safety measures across a wide range of scenarios is crucial for user-facing systems. While Large Language Models (LLMs) can generate valuable data for safety measures, they often exhibit distributional biases, focusing on…

Recently, the growing memory demands of embedding tables in Deep Learning Recommendation Models (DLRMs) pose great challenges for model training and deployment. Existing embedding compression solutions cannot simultaneously meet three key…

Score-based generative models (SGMs) have proven to be powerful tools for designing new proteins. Designing proteins that bind a pre-specified target is highly relevant to a range of medical and industrial applications. Despite the flurry…