相关论文: Faster and more diverse de novo molecular optimiza…

Retrosynthesis prediction is fundamental to drug discovery and chemical synthesis, requiring the identification of reactants that can produce a target molecule. Current template-free methods struggle to capture the structural invariance…

We investigated the effect of different training scenarios on predicting the (retro)synthesis of chemical compounds using a text-like representation of chemical reactions (SMILES) and Natural Language Processing neural network Transformer…

We present a selective sampling method designed to accelerate the training of deep neural networks. To this end, we introduce a novel measurement, the minimal margin score (MMS), which measures the minimal amount of displacement an input…

Cross-study replicability is a powerful model evaluation criterion that emphasizes generalizability of predictions. When training cross-study replicable prediction models, it is critical to decide between merging and treating the studies…

Optical Chemical Structure Recognition (OCSR) is critical for converting 2D molecular diagrams from printed literature into machine-readable formats. While Vision-Language Models have shown promise in end-to-end OCR tasks, their direct…

To acquire a new skill, humans learn better and faster if a tutor, based on their current knowledge level, informs them of how much attention they should pay to particular content or practice problems. Similarly, a machine learning model…

Recent advances in generative models have made exploring design spaces easier for de novo molecule generation. However, popular generative models like GANs and normalizing flows face challenges such as training instabilities due to…

The need for analysis of toxicity in new drug candidates and the requirement of doing it fast have asked the consideration of scientists towards the use of artificial intelligence tools to examine toxicity levels and to develop models to a…

Novel and high-performance medical image classification pipelines are heavily utilizing ensemble learning strategies. The idea of ensemble learning is to assemble diverse models or multiple predictions and, thus, boost prediction…

Text-prompted image segmentation enables fine-grained visual understanding and is critical for applications such as human-computer interaction and robotics. However, existing supervised fine-tuning methods typically ignore explicit…

De novo molecular design attempts to search over the chemical space for molecules with the desired property. Recently, deep learning has gained considerable attention as a promising approach to solve the problem. In this paper, we propose…

Efficient and effective learning is one of the ultimate goals of the deep reinforcement learning (DRL), although the compromise has been made in most of the time, especially for the application of robot manipulations. Learning is always…

For large libraries of small molecules, exhaustive combinatorial chemical screens become infeasible to perform when considering a range of disease models, assay conditions, and dose ranges. Deep learning models have achieved state of the…

One of the major challenges in training deep architectures for predictive tasks is the scarcity and cost of labeled training data. Active Learning (AL) is one way of addressing this challenge. In stream-based AL, observations are…

Multi-goal reinforcement learning (RL) aims to qualify the agent to accomplish multi-goal tasks, which is of great importance in learning scalable robotic manipulation skills. However, reward engineering always requires strenuous efforts in…

Simultaneous multislice (SMS) imaging is a one of the acceleration technique of magnetic resonance imaging. SMS requires accurate sensitivity distributions in the slice plane for each receiving coil. This requirement is difficult to satisfy…

Machine learning has the potential to automate molecular design and drastically accelerate the discovery of new functional compounds. Towards this goal, generative models and reinforcement learning (RL) using string and graph…

Large language models (LLMs) have revolutionized various domains but still struggle with non-Latin scripts and low-resource languages. This paper addresses the critical challenge of improving multilingual performance without extensive…

Mesh smoothing methods can enhance mesh quality by eliminating distorted elements, leading to improved convergence in simulations. To balance the efficiency and robustness of traditional mesh smoothing process, previous approaches have…

Learning in the reproducing kernel Hilbert space (RKHS) such as the support vector machine has been recognized as a promising technique. It continues to be highly effective and competitive in numerous prediction tasks, particularly in…