Related papers: MF-LAL: Drug Compound Generation Using Multi-Fidel…

Deep generative models, such as generative adversarial networks (GANs), have been employed for $de~novo$ molecular generation in drug discovery. Most prior studies have utilized reinforcement learning (RL) algorithms, particularly Monte…

Recent state-of-the-art active learning methods have mostly leveraged Generative Adversarial Networks (GAN) for sample acquisition; however, GAN is usually known to suffer from instability and sensitivity to hyper-parameters. In contrast to…

Federated learning (FL) is a training technique that enables client devices to jointly learn a shared model by aggregating locally-computed models without exposing their raw data. While most of the existing work focuses on improving the FL…

Recent advancements in deep learning-based modeling of molecules promise to accelerate in silico drug discovery. A plethora of generative models is available, building molecules either atom-by-atom and bond-by-bond or fragment-by-fragment.…

The field of Natural Language Generation (NLG) suffers from a severe shortage of labeled data due to the extremely expensive and time-consuming process involved in manual annotation. A natural approach for coping with this problem is active…

Although achieving promising performance, recent analyses show that current generative large language models (LLMs) may still capture dataset biases and utilize them for generation, leading to poor generalizability and harmfulness of LLMs.…

Ensuring robust safety measures across a wide range of scenarios is crucial for user-facing systems. While Large Language Models (LLMs) can generate valuable data for safety measures, they often exhibit distributional biases, focusing on…

Generating unique molecules with biochemically desired properties to serve as viable drug candidates is a difficult task that requires specialized domain expertise. In recent years, diffusion models have shown promising results in…

Active learning (AL) can drastically accelerate materials discovery; its power has been shown in various classes of materials and target properties. Prior efforts have used machine learning models for the optimal selection of physical…

Multi-Agent Systems (MAS) excel at accomplishing complex objectives through the collaborative efforts of individual agents. Among the methodologies employed in MAS, Multi-Agent Reinforcement Learning (MARL) stands out as one of the most…

Human agents routinely reason on instances with incomplete and muddied data (and weigh the cost of obtaining further features). In contrast, much of ML is devoted to the unrealistic, sterile environment where all features are observed and…

Federated learning (FL) has been intensively investigated in terms of communication efficiency, privacy, and fairness. However, efficient annotation, which is a pain point in real-world FL applications, is less studied. In this project, we…

The performance of machine learning surrogates is critically dependent on data quality and quantity. This presents a major challenge, as high-fidelity (HF) data is often scarce and computationally expensive to acquire, while low-fidelity…

Generating novel molecules with out-of-distribution properties is a major challenge in molecular discovery. While supervised learning methods generate high-quality molecules similar to those in a dataset, they struggle to generalize to…

Active Learning (AL) has been a powerful paradigm for improving model efficiency and performance by selecting the most informative data points for labeling and training. In recent active learning frameworks, Large Language Models (LLMs)…

Active learning (AL) is a promising ML paradigm that has the potential to parse through large unlabeled data and help reduce annotation cost in domains where labeling data can be prohibitive. Recently proposed neural network based AL…

Federated Learning (FL) aims at unburdening the training of deep models by distributing computation across multiple devices (clients) while safeguarding data privacy. On top of that, Federated Continual Learning (FCL) also accounts for data…

The integration of artificial intelligence (AI) in early-stage drug discovery offers unprecedented opportunities for exploring chemical space and accelerating hit-to-lead optimization. However, docking optimization in generative approaches…

Quantum chemical simulations can be greatly accelerated by constructing machine learning potentials, which is often done using active learning (AL). The usefulness of the constructed potentials is often limited by the high effort required…

The aim of the inverse chemical design is to develop new molecules with given optimized molecular properties or objectives. Recently, generative deep learning (DL) networks are considered as the state-of-the-art in inverse chemical design…