Related papers: Molecule Design by Latent Prompt Transformer

Recent advances in Language Models have enabled the protein modeling community with a powerful tool since protein sequences can be represented as text. Specifically, by taking advantage of Transformers, sequence-to-property prediction will…

Pixel-wise annotations are notoriously labourious and costly to obtain in the medical domain. To mitigate this burden, weakly supervised approaches based on bounding box annotations-much easier to acquire-offer a practical alternative.…

Generative models have achieved remarkable progress with the emergence of flow matching (FM). It has demonstrated strong generative capabilities and attracted significant attention as a simulation-free flow-based framework capable of…

Molecule synthesis through machine learning is one of the fundamental problems in drug discovery. Current data-driven strategies employ one-step retrosynthesis models and search algorithms to predict synthetic routes in a top-bottom manner.…

In drug-discovery-related tasks such as virtual screening, machine learning is emerging as a promising way to predict molecular properties. Conventionally, molecular fingerprints (numerical representations of molecules) are calculated…

This work presents a scalable control framework based on nonlinear Model Predictive Control for high-dimensional dynamical systems. The proposed approach addresses the key challenges of model scalability and partial observability by…

This article examines recent research in molecular communications from a telecommunications system design perspective. In particular, it focuses on channel models and state-of-the-art physical layer techniques. The goal is to provide a…

Motivation: Gene selection has become a common task in most gene expression studies. The objective of such research is often to identify the smallest possible set of genes that can still achieve good predictive performance. The problem of…

We investigate whether prompts learned independently for different tasks can be later combined through prompt algebra to obtain a model that supports composition of tasks. We consider Visual Language Models (VLM) with prompt tuning as our…

The introduction of quantum concepts is increasingly making its way into generative machine learning models. However, while there are various implementations of quantum Generative Adversarial Networks, the integration of quantum elements…

In fields such as medicine and drug discovery, the ultimate goal of a classification is not to guess a class, but to choose the optimal course of action among a set of possible ones, usually not in one-one correspondence with the set of…

We extend sequence-to-sequence models with the possibility to control the characteristics or style of the generated output, via attention that is generated a priori (before decoding) from a latent code vector. After training an initial…

Predicting future frames for a video sequence is a challenging generative modeling task. Promising approaches include probabilistic latent variable models such as the Variational Auto-Encoder. While VAEs can handle uncertainty and model…

Recent research has made impressive progress in large-scale multimodal pre-training. In the context of the rapid growth of model size, it is necessary to seek efficient and flexible methods other than finetuning. In this paper, we propose…

We propose a structural equation model, which reduces to a multidimensional latent class item response theory model, for the analysis of binary item responses with non-ignorable missingness. The missingness mechanism is driven by two sets…

Generating novel drug molecules with desired biological properties is a time consuming and complex task. Conditional generative adversarial models have recently been proposed as promising approaches for de novo drug design. In this paper,…

Molecular representation learning is pivotal for various molecular property prediction tasks related to drug discovery. Robust and accurate benchmarks are essential for refining and validating current methods. Existing molecular property…

3D molecule generation is crucial for drug discovery and material science, requiring models to process complex multi-modalities, including atom types, chemical bonds, and 3D coordinates. A key challenge is integrating these modalities of…

Visual explanation (attention)-guided learning uses not only labels but also explanations to guide model reasoning process. While visual attention-guided learning has shown promising results, it requires a large number of explanation…

Pre-trained Transformer-based models have achieved state-of-the-art performance for various Natural Language Processing (NLP) tasks. However, these models often have billions of parameters, and, thus, are too resource-hungry and…