相关论文: SAFE setup for generative molecular design

Applications based on image retrieval require editing and associating in intermediate spaces that are representative of the high-level concepts like objects and their relationships rather than dense, pixel-level representations like RGB…

Microbiome functions are encoded within the genes of the community-wide metagenome. A natural question is whether properties of a microbial community can be predicted just from knowing the raw DNA sequences of its members. In this work, we…

To prevent private training data leakage in Fed?erated Learning systems, we propose a novel se?cure aggregation scheme based on seed homomor?phic pseudo-random generator (SHPRG), named SASH. SASH leverages the homomorphic property of SHPRG…

Aiming to generate easy-to-handle assembly sequences for robotic assembly, this study tackles assembly sequence generation by considering two tradeoff objectives: (1) insertion conditions and (2) degrees of constraints among assembled…

The integration of histology images and gene profiles has shown great promise for improving survival prediction in cancer. However, current approaches often struggle to model intra- and inter-modal interactions efficiently and effectively…

Determining the binding pose of a ligand to a protein, known as molecular docking, is a fundamental task in drug discovery. Generative approaches promise faster, improved, and more diverse pose sampling than physics-based methods, but are…

Goal-oriented de novo molecule design, namely generating molecules with specific property or substructure constraints, is a crucial yet challenging task in drug discovery. Existing methods, such as Bayesian optimization and reinforcement…

Deploying large language models (LLMs) in real-world applications requires robust safety guard models to detect and block harmful user prompts. While large safety guard models achieve strong performance, their computational cost is…

Embodied AI systems, including AI-powered robots that autonomously interact with the physical world, stand to be significantly advanced by Large Language Models (LLMs), which enable robots to better understand complex language commands and…

Ensemble of predictions is known to perform better than individual predictions taken separately. However, for tasks that require heavy computational resources, e.g. semantic segmentation, creating an ensemble of learners that needs to be…

Large language models have enabled automated algorithm design (AAD) by generating optimization algorithms directly from natural-language prompts. While evolutionary frameworks such as LLaMEA demonstrate strong exploratory capabilities…

Complex mechanic systems simulation is important in many real-world applications. The de-facto numeric solver using Finite Element Method (FEM) suffers from computationally intensive overhead. Though with many progress on the reduction of…

We introduce Synthetic Alignment data Generation for Safety Evaluation and Red Teaming (SAGE-RT or SAGE) a novel pipeline for generating synthetic alignment and red-teaming data. Existing methods fall short in creating nuanced and diverse…

Generative modelling and synthetic data can be a surrogate for real medical imaging datasets, whose scarcity and difficulty to share can be a nuisance when delivering accurate deep learning models for healthcare applications. In recent…

Sampling the phase space of molecular systems -- and, more generally, of complex systems effectively modeled by stochastic differential equations -- is a crucial modeling step in many fields, from protein folding to materials discovery.…

The advancement of generative AI, particularly in medical imaging, confronts the trilemma of ensuring high fidelity, diversity, and efficiency in synthetic data generation. While Generative Adversarial Networks (GANs) have shown promise…

Methods for jointly generating molecular graphs along with their 3D conformations have gained prominence recently due to their potential impact on structure-based drug design. Current approaches, however, often suffer from very slow…

Survival analysis (SA) is an active field of research that is concerned with time-to-event outcomes and is prevalent in many domains, particularly biomedical applications. Despite its importance, SA remains challenging due to small-scale…

We present MeFEm, a vision model based on a modified Joint Embedding Predictive Architecture (JEPA) for biometric and medical analysis from facial images. Key modifications include an axial stripe masking strategy to focus learning on…

Ensembles of generative large language models (LLMs) are a promising way to compensate for individual model limitations, integrating the strengths of different LLMs. Existing LLM ensemble methods, however, face limitations such as…