相关论文: SAFE setup for generative molecular design

Currently, large models are prone to generating harmful content when faced with complex attack instructions, significantly reducing their defensive capabilities. To address this issue, this paper proposes a method based on constructing data…

Mutagenicity is a concern due to its association with genetic mutations which can result in a variety of negative consequences, including the development of cancer. Earlier identification of mutagenic compounds in the drug development…

Purpose: Large Language Models (LLMs) like GPT (Generative Pre-trained Transformer) from OpenAI and LLaMA (Large Language Model Meta AI) from Meta AI are increasingly recognized for their potential in the field of cheminformatics,…

Motivated by collaborative localization in robotic sensor networks, we consider the problem of large-scale network localization where location estimates are derived from inter-node radio signals. Well-established methods for network…

Large Language Models (LLMs) are increasingly applied in various science domains, yet their broader adoption remains constrained by a critical challenge: the lack of trustworthy, verifiable outputs. Current LLMs often generate answers…

Typical LiDAR SLAM architectures feature a front-end for odometry estimation and a back-end for refining and optimizing the trajectory and map, commonly through loop closures. However, loop closure detection in large-scale missions presents…

Generative models for molecules based on sequential line notation (e.g. SMILES) or graph representation have attracted an increasing interest in the field of structure-based drug design, but they struggle to capture important 3D spatial…

Recent advances in generative models, particularly diffusion and auto-regressive models, have revolutionized fields like computer vision and natural language processing. However, their application to structure-based drug design (SBDD)…

Despite the extent of recent advances in Machine Learning (ML) and Neural Networks, providing formal guarantees on the behavior of these systems is still an open problem, and a crucial requirement for their adoption in regulated or…

The discovery of novel materials and functional molecules can help to solve some of society's most urgent challenges, ranging from efficient energy harvesting and storage to uncovering novel pharmaceutical drug candidates. Traditionally…

Labelling data is expensive and time consuming especially for domains such as medical imaging that contain volumetric imaging data and require expert knowledge. Exploiting a larger pool of labeled data available across multiple centers,…

The rapid increase in remote sensing satellites has led to the emergence of distributed space-based observation systems. However, existing distributed remote sensing models often rely on centralized training, resulting in data leakage,…

Multivariate time series forecasting requires models to simultaneously capture variable-wise structural dependencies and generalize across diverse tasks. While structural encoders are effective in modeling feature interactions, they lack…

In many domains generating variable length sequences through insertions provides greater flexibility over autoregressive models. However, the action space of insertion models is much larger than that of autoregressive models (ARMs) making…

Multimodal Large Language Models (MLLMs) have serious security vulnerabilities.While safety alignment using multimodal datasets consisting of text and data of additional modalities can effectively enhance MLLM's security, it is costly to…

Most current Deep Learning-based Semantic Communication (DeepSC) systems are designed and trained exclusively for particular single-channel conditions, which restricts their adaptability and overall bandwidth utilization. To address this,…

Score-based generative models can produce high quality image samples comparable to GANs, without requiring adversarial optimization. However, existing training procedures are limited to images of low resolution (typically below 32x32), and…

Designing shape memory alloys (SMAs) that meet performance targets while remaining affordable and sustainable is a complex challenge. In this work, we focus on optimizing SMA compositions to achieve a desired martensitic start temperature…

Semantic image synthesis (SIS) refers to the problem of generating realistic imagery given a semantic segmentation mask that defines the spatial layout of object classes. Most of the approaches in the literature, other than the quality of…

Recently we proposed a general, ensemble-based feature engineering wrapper (FEW) that was paired with a number of machine learning methods to solve regression problems. Here, we adapt FEW for supervised classification and perform a thorough…