相关论文: Generating $\pi$-Functional Molecules Using STGG+ …

Deep generative replay has emerged as a promising approach for continual learning in decision-making tasks. This approach addresses the problem of catastrophic forgetting by leveraging the generation of trajectories from previously…

Traditional molecule generation methods often rely on sequence- or graph-based representations, which can limit their expressive power or require complex permutation-equivariant architectures. This paper introduces a novel paradigm for…

Incremental learning aims to overcome catastrophic forgetting when learning deep networks from sequential tasks. With impressive learning efficiency and performance, prompt-based methods adopt a fixed backbone to sequential tasks by…

Active learning is an established technique to reduce the labeling cost to build high-quality machine learning models. A core component of active learning is the acquisition function that determines which data should be selected to…

Two-dimensional (2D) materials have wide applications in superconductors, quantum, and topological materials. However, their rational design is not well established, and currently less than 6,000 experimentally synthesized 2D materials have…

3D generative models have shown significant promise in structure-based drug design (SBDD), particularly in discovering ligands tailored to specific target binding sites. Existing algorithms often focus primarily on ligand-target binding,…

Biological machine learning is often bottlenecked by a lack of scaled data. One promising route to relieving data bottlenecks is through high throughput screens, which can experimentally test the activity of $10^6-10^{12}$ protein sequences…

Computationally generating novel synthetically accessible compounds with high affinity and low toxicity is a great challenge in drug design. Machine-learning models beyond conventional pharmacophoric methods have shown promise in generating…

High throughput experimentation tools, machine learning (ML) methods, and open material databases are radically changing the way new materials are discovered. From the experimentally driven approach in the past, we are moving quickly…

High-fidelity simulation of particle-matter interactions provides the essential theoretical reference for diverse physics disciplines, yet generating synthetic datasets at the scale of current and future experiments has become prohibitive.…

In recent years, AI-assisted drug design methods have been proposed to generate molecules given the pockets' structures of target proteins. Most of them are atom-level-based methods, which consider atoms as basic components and generate…

In this paper we propose a framework towards achieving two intertwined objectives: (i) equipping reinforcement learning with active exploration and deliberate information gathering, such that it regulates state and parameter uncertainties…

Predicting stable and metastable structures is central to molecular and materials discovery, but remains limited by the cost of searching high-dimensional energy landscapes. Deep generative models offer efficient structure sampling, yet…

Feature generation can significantly enhance learning outcomes, particularly for tasks with limited data. An effective way to improve feature generation is to expand the current feature space using existing features and enriching the…

Developing an effective molecular generation framework even with a limited number of molecules is often important for its practical deployment, e.g., drug discovery, since acquiring task-related molecular data requires expensive and…

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…

Molecular graph generation is a fundamental problem for drug discovery and has been attracting growing attention. The problem is challenging since it requires not only generating chemically valid molecular structures but also optimizing…

Children possess the ability to learn multiple cognitive tasks sequentially, which is a major challenge toward the long-term goal of artificial general intelligence. Existing continual learning frameworks are usually applicable to Deep…

Training large foundation models for agentic tasks is increasingly impractical due to the high computational costs, long iteration cycles, and rapid obsolescence as new models are continuously released. Instead of post-training massive…

Finding drug-like compounds with high bioactivity is essential for drug discovery, but the task is complicated by the high cost of chemical synthesis and validation. With their outstanding performance in de novo drug design, deep generative…