相关论文: XMOL: Explainable Multi-property Optimization of M…

From self-assembly and protein folding to combinatorial metamaterials, a key challenge in material design is finding the right combination of interacting building blocks that yield targeted properties. Such structures are fiendishly…

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…

Mixture-of-Experts (MoE) models face deployment challenges due to their large parameter counts and computational demands. We explore quantization for MoE models and highlight two key insights: 1) linear blocks exhibit varying quantization…

We compare the ability of a simulated annealing program and an evolutionary algorithm to find molecules with large molecular average hyperpolarizabilities. This property is an important component of nonlinear optical materials. Both…

Molecule design is a fundamental problem in molecular science and has critical applications in a variety of areas, such as drug discovery, material science, etc. However, due to the large searching space, it is impossible for human experts…

Molecular generation, an essential method for identifying new drug structures, has been supported by advancements in machine learning and computational technology. However, challenges remain in multi-objective generation, model…

Since its foundations, more than one hundred years ago, the field of structural biology has strived to understand and analyze the properties of molecules and their interactions by studying the structure that they take in 3D space. However,…

The development of tailored materials for specific applications is an active field of research in chemistry, material science and drug discovery. The number of possible molecules that can be obtained from a set of atomic species grow…

Combinatorial optimization augmented machine learning (COAML) has recently emerged as a powerful paradigm for integrating predictive models with combinatorial decision-making. By embedding combinatorial optimization oracles into learning…

Despite advancements in MLOps and AutoML, ML development still remains challenging for data scientists. First, there is poor support for and limited control over optimizing and evolving ML models. Second, there is lack of efficient…

One of the molecular properties most intuitive to the human perception is the geometrical shape. However, when exploring a large chemical space the determination of shape needs to be automated. We present a fast and simple approach to…

Multi-Objective Optimization (MOO) techniques have become increasingly popular in recent years due to their potential for solving real-world problems in various fields, such as logistics, finance, environmental management, and engineering.…

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 rapid progress in quantum computing (QC) and machine learning (ML) has attracted growing attention, prompting extensive research into quantum machine learning (QML) algorithms to solve diverse and complex problems. Designing…

An increasing ubiquity of machine learning (ML) motivates research on algorithms to explain ML models and their predictions -- so-called eXplainable Artificial Intelligence (XAI). Despite many survey papers and discussions, the goals and…

Graph based molecular representation learning is essential for accurately predicting molecular properties in drug discovery and materials science; however, it faces significant challenges due to the intricate relationships among molecules…

Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…

Selecting the best data mixture is critical for successful Supervised Fine-Tuning (SFT) of Multimodal Large Language Models. However, determining the optimal mixture weights across multiple domain-specific datasets remains a significant…

Molecular property prediction is essential for applications such as drug discovery and toxicity assessment. While Graph Neural Networks (GNNs) have shown promising results by modeling molecules as molecular graphs, their reliance on…

Conditional molecular optimization aims to edit a molecule to realize a specified property shift. In practice, structurally similar molecule data is scarce, while decisions are inherently action-level: at each step, the system must select…