相关论文: Navigating Chemical Space with Latent Flows

Despite strong results on many tasks, multimodal large language models (MLLMs) still underperform on visual mathematical problem solving, especially in reliably perceiving and interpreting diagrams. Inspired by human problem-solving, we…

Understanding molecular structure, dynamics, and reactivity requires bridging processes that occur across widely separated time scales. Conventional molecular dynamics simulations provide atomistic resolution, but their femtosecond time…

Recent advances in reaction prediction have achieved near-saturated accuracy on standard benchmarks (e.g., USPTO), yet most state-of-the-art models formulate the task as a one-shot mapping from reactants to products, offering limited…

Progress in science is deeply bound to the effective use of high-performance computing infrastructures and to the efficient extraction of knowledge from vast amounts of data. Such data comes from different sources that follow a cycle…

Molecular discovery, when formulated as an optimization problem, presents significant computational challenges because optimization objectives can be non-differentiable. Evolutionary Algorithms (EAs), often used to optimize black-box…

Turbulent and vortical flows are ubiquitous and their characterization is crucial for the understanding of several natural and industrial processes. Among different techniques to study spatio-temporal flow fields, complex networks represent…

Deep generative models such as flow and diffusion models have proven to be effective in modeling high-dimensional and complex data types such as videos or proteins, and this has motivated their use in different data modalities, such as…

Drug discovery aims at designing novel molecules with specific desired properties for clinical trials. Over past decades, drug discovery and development have been a costly and time consuming process. Driven by big chemical data and AI, deep…

Multi-agent systems built on large language models (LLMs) require many coordination choices that are difficult to fix a priori: which skill protocol to invoke, which agent role should perform a subtask, which model to bind to each role, how…

Discovering new materials better suited to specific purposes is an important issue in improving the quality of human life. Here, a neural network that creates molecules that meet some desired conditions based on a deep understanding of…

This paper presents a novel generative model to synthesize fluid simulations from a set of reduced parameters. A convolutional neural network is trained on a collection of discrete, parameterizable fluid simulation velocity fields. Due to…

The scarcity of labeled data is a long-standing challenge for many machine learning tasks. We propose our gradient flow method to leverage the existing dataset (i.e., source) to generate new samples that are close to the dataset of interest…

We devise an approach for targeted molecular design, a problem of interest in computational drug discovery: given a target protein site, we wish to generate a chemical with both high binding affinity to the target and satisfactory…

Generative models in drug discovery have recently gained attention as efficient alternatives to brute-force virtual screening. However, most existing models do not account for synthesizability, limiting their practical use in real-world…

In this work, we introduce DeepFlame, an open-source C++ platform with the capabilities of utilising machine learning algorithms and pre-trained models to solve for reactive flows. We combine the individual strengths of the computational…

It is well known that deep generative models have a rich latent space, and that it is possible to smoothly manipulate their outputs by traversing this latent space. Recently, architectures have emerged that allow for more complex…

Generative art unlocks boundless creative possibilities, yet its full potential remains untapped due to the technical expertise required for advanced architectural concepts and computational workflows. To bridge this gap, we present…

In recent years, deep learning has made remarkable strides, surpassing human capabilities in tasks like strategy games, and it has found applications in complex domains, including protein folding. In the realm of quantum chemistry, machine…

The development of novel pharmaceuticals represents a significant challenge in modern science, with substantial costs and time investments. Deep generative models have emerged as promising tools for accelerating drug discovery by…

Existing optical flow methods make generic, spatially homogeneous, assumptions about the spatial structure of the flow. In reality, optical flow varies across an image depending on object class. Simply put, different objects move…