Related papers: SAFE setup for generative molecular design

The application of generative models for experimental drug discovery campaigns is severely limited by the difficulty of designing molecules de novo that can be synthesized in practice. Previous works have leveraged Generative Flow Networks…

One of the most tedious tasks in the application of machine learning is model selection, i.e. hyperparameter selection. Fortunately, recent progress has been made in the automation of this process, through the use of sequential model-based…

Deploying federated learning (FL) in real-world scenarios, particularly in healthcare, poses challenges in communication and security. In particular, with respect to the federated aggregation procedure, researchers have been focusing on the…

Subsequence matching has appeared to be an ideal approach for solving many problems related to the fields of data mining and similarity retrieval. It has been shown that almost any data class (audio, image, biometrics, signals) is or can be…

The landscape of skeleton-based action representation learning has evolved from Contrastive Learning (CL) to Masked Auto-Encoder (MAE) architectures. However, each paradigm faces inherent limitations: CL often overlooks fine-grained local…

Semantic segmentation takes pivotal roles in various applications such as autonomous driving and medical image analysis. When deploying segmentation models in practice, it is critical to test their behaviors in varied and complex scenes in…

The rapid development of deep learning techniques, improved computational power, and the availability of vast training data have led to significant advancements in pre-trained models and large language models (LLMs). Pre-trained models…

Models based on machine learning can enable accurate and fast molecular property predictions, which is of interest in drug discovery and material design. Various supervised machine learning models have demonstrated promising performance,…

Synthetic Data Generation (SDG), leveraging Large Language Models (LLMs), has recently been recognized and broadly adopted as an effective approach to improve the performance of smaller but more resource and compute efficient LLMs through…

Molecules are commonly represented as SMILES strings, which can be readily converted to fixed-size molecular fingerprints. These fingerprints serve as feature vectors to train ML/DL models for molecular property prediction tasks in the…

State-space models (SSMs) have recently attention as an efficient alternative to computationally expensive attention-based models for sequence modeling. They rely on linear recurrences to integrate information over time, enabling fast…

Pre-trained segmentation models are a powerful and flexible tool for segmenting images. Recently, this trend has extended to medical imaging. Yet, often these methods only produce a single prediction for a given image, neglecting inherent…

Bayesian experimental design (BED) is a framework that uses statistical models and decision making under uncertainty to optimise the cost and performance of a scientific experiment. Sequential BED, as opposed to static BED, considers the…

Pseudo-normality synthesis, which computationally generates a pseudo-normal image from an abnormal one (e.g., with lesions), is critical in many perspectives, from lesion detection, data augmentation to clinical surgery suggestion. However,…

Coupling the high-fidelity generation capabilities of label-conditional image synthesis methods with the flexibility of unconditional generative models, we propose a semantic bottleneck GAN model for unconditional synthesis of complex…

Excitement at the prospect of using data-driven generative models to sample configurational ensembles of biomolecular systems stems from the extraordinary success of these models on a diverse set of high-dimensional sampling tasks. Unlike…

Structural causal models (SCMs) allow us to investigate complex systems at multiple levels of resolution. The causal abstraction (CA) framework formalizes the mapping between high- and low-level SCMs. We address CA learning in a challenging…

Recent advances in large language models (LLMs) have demonstrated transformative potential across diverse fields. While LLMs have been applied to molecular simplified molecular input line entry system (SMILES) in computer-aided synthesis…

Concurrent multiscale finite element analysis (FE2) is a powerful approach for high-fidelity modeling of materials for which a suitable macroscopic constitutive model is not available. However, the extreme computational effort associated…

Multivariate time series (MTS) data, when sampled irregularly and asynchronously, often present extensive missing values. Conventional methodologies for MTS analysis tend to rely on temporal embeddings based on timestamps that necessitate…