相关论文: Active Learning Enables Extrapolation in Molecular…

Molecule generation is advancing rapidly in chemical discovery and drug design. Flow matching methods have recently set the state of the art (SOTA) in unconditional molecule generation, surpassing score-based diffusion models. However,…

Generating molecular dynamics (MD) trajectories using deep generative models has attracted increasing attention, yet remains inherently challenging due to the limited availability of MD data and the complexities involved in modeling…

We introduce generative models for accelerating simulations of complex systems through learning and evolving their effective dynamics. In the proposed Generative Learning of Effective Dynamics (G-LED), instances of high dimensional data are…

It is well known that Drug Design is often a costly process both in terms of time and economic effort. While good Quantitative Structure-Activity Relationship models (QSAR) can help predicting molecular properties without the need to…

As vast databases of chemical identities become increasingly available, the challenge shifts to how we effectively explore and leverage these resources to study molecular properties. This paper presents an active learning approach for…

Discriminative learning machines often need a large set of labeled samples for training. Active learning (AL) settings assume that the learner has the freedom to ask an oracle to label its desired samples. Traditional AL algorithms…

In many domains generating variable length sequences through insertions provides greater flexibility over autoregressive models. However, the action space of insertion models is much larger than that of autoregressive models (ARMs) making…

Machine learning and especially deep learning has had an increasing impact on molecule and materials design. In particular, given the growing access to an abundance of high-quality small molecule data for generative modeling for drug…

For applications in chemistry and physics, machine learning (ML) is generally used to solve one of three problems: interpolation, classification or clustering. These problems use information about physical systems in a certain range of…

Deep generative models have emerged as a powerful tool for learning useful molecular representations and designing novel molecules with desired properties, with applications in drug discovery and material design. However, most existing deep…

The atomic cluster expansion (ACE) was proposed recently as a new class of data-driven interatomic potentials with a formally complete basis set. Since the development of any interatomic potential requires a careful selection of training…

Generative molecular design has moved from proof-of-concept to real-world applicability, as marked by the surge in very recent papers reporting experimental validation. Key challenges in explainability and sample efficiency present…

To provide a foundation for the research of deep learning models, the construction of model pool is an essential step. This paper proposes a Training-Free and Efficient Model Generation and Enhancement Scheme (MGE). This scheme primarily…

Molecular structure generation is a fundamental problem that involves determining the 3D positions of molecules' constituents. It has crucial biological applications, such as molecular docking, protein folding, and molecular design. Recent…

Machine-learned interatomic potentials (MILPs) are rapidly gaining interest for molecular modeling, as they provide a balance between quantum-mechanical level descriptions of atomic interactions and reasonable computational efficiency.…

Hit identification is a critical yet resource-intensive step in the drug discovery pipeline, traditionally relying on high-throughput screening of large compound libraries. Despite advancements in virtual screening, these methods remain…

Ensuring that Large Language Models (LLMs) generate text representative of diverse sub-populations is essential, particularly when key concepts related to under-represented groups are scarce in the training data. We address this challenge…

Antibody therapeutics are among the most successful modern medicines, yet computationally designing antibodies with desirable binding and developability properties remains challenging. While protein language models (pLMs) have emerged as…

Generative modeling is an unsupervised machine learning framework, that exhibits strong performance in various machine learning tasks. Recently we find several quantum version of generative model, some of which are even proven to have…

The rapid advancement of generative models has empowered modern AI systems to comprehend and produce highly sophisticated content, even achieving human-level performance in specific domains. However, these models are fundamentally…