相关论文: Generating readily synthesizable small molecule fl…

Logic synthesis, a pivotal stage in chip design, entails optimizing chip specifications encoded in hardware description languages like Verilog into highly efficient implementations using Boolean logic gates. The process involves a…

The growing literature of Federated Learning (FL) has recently inspired Federated Reinforcement Learning (FRL) to encourage multiple agents to federatively build a better decision-making policy without sharing raw trajectories. Despite its…

Self-Regulated Learning (SRL), defined as learners' ability to systematically plan, monitor, and regulate their learning activities, is crucial for sustained academic achievement and lifelong learning competencies. Emerging AI developments…

Federated Learning (FL) has emerged as a promising technique for edge devices to collaboratively learn a shared prediction model, while keeping their training data on the device, thereby decoupling the ability to do machine learning from…

Ensuring the quality and reliability of Metal Additive Manufacturing (MAM) components is crucial, especially in the Laser Powder Bed Fusion (L-PBF) process, where melt pool defects such as keyhole, balling, and lack of fusion can…

We present FLOWR.root, an SE(3)-equivariant flow-matching model for pocket-aware 3D ligand generation with joint potency and binding affinity prediction and confidence estimation. The model supports de novo generation, interaction- and…

Identifying AI-generated content is critical for the safe and ethical use of generative AI. Recent research has focused on developing detectors that generalize to unknown generators, with popular methods relying either on high-level…

Recent advances in generative AI have accelerated the discovery of novel chemicals and materials. However, scaling these discoveries to industrial production remains a major bottleneck due to the synthesis gap -- the need to develop…

The biological functions of proteins often depend on dynamic structural ensembles. In this work, we develop a flow-based generative modeling approach for learning and sampling the conformational landscapes of proteins. We repurpose highly…

Spatial Transformer Networks (STN) can generate geometric transformations which modify input images to improve the classifier's performance. In this work, we combine the idea of STN with Reinforcement Learning (RL). To this end, we break…

The framework of deep reinforcement learning (DRL) provides a powerful and widely applicable mathematical formalization for sequential decision-making. This paper present a novel DRL framework, termed \emph{$f$-Divergence Reinforcement…

Biomedical datasets are often constrained by stringent privacy requirements and frequently suffer from severe class imbalance. These two aspects hinder the development of accurate machine learning models. While generative AI offers a…

Diffusion Models have emerged as a leading class of generative models, yet their iterative sampling process remains computationally expensive. Timestep distillation is a promising technique to accelerate generation, but it often requires…

Text-embedded image generation plays a critical role in industries such as graphic design, advertising, and digital content creation. Text-to-Image generation methods leveraging diffusion models, such as TextDiffuser-2, have demonstrated…

Synthesizability in small molecule generative design remains a bottleneck. Existing works that do consider synthesizability can output predicted synthesis routes for generated molecules. However, there has been minimal attention in…

In this paper, we introduce SynthAI, a new method for the automated creation of High-Level Synthesis (HLS) designs. SynthAI integrates ReAct agents, Chain-of-Thought (CoT) prompting, web search technologies, and the Retrieval-Augmented…

Metal-organic frameworks (MOFs) exhibit great promise for CO2 capture. However, finding the best performing materials poses computational and experimental grand challenges in view of the vast chemical space of potential building blocks.…

Recently, utilizing reinforcement learning (RL) to generate molecules with desired properties has been highlighted as a promising strategy for drug design. A molecular docking program - a physical simulation that estimates protein-small…

Recent work has shown that Field-Programmable Gate Arrays (FPGAs) play an important role in the acceleration of Machine Learning applications. Initial specification of machine learning applications are often done using a high-level…

Efficient design and discovery of target-driven molecules is a critical step in facilitating lead optimization in drug discovery. Current approaches to develop molecules for a target protein are intuition-driven, hampered by slow iterative…