相关论文: A chemical language model for reticular materials …

We present ReCAD, a reinforcement learning (RL) framework that bootstraps pretrained large models (PLMs) to generate precise parametric computer-aided design (CAD) models from multimodal inputs by leveraging their inherent generative…

Retrosynthesis prediction aims to infer the reactant molecule based on a given product molecule, which is a fundamental task in chemical synthesis. However, existing models rely on static pattern-matching paradigm, which limits their…

Reproducibility of computational results remains a challenge in materials science, as simulation workflows and parameters are often reported only in unstructured text and tables. While literature data are valuable for validation and reuse,…

We present a neural rendering-based method called NeRO for reconstructing the geometry and the BRDF of reflective objects from multiview images captured in an unknown environment. Multiview reconstruction of reflective objects is extremely…

Large Language Models (LLMs) are central to the one-for-all intelligent paradigm, but they face a fundamental challenge when dealing with heterogeneous scientific data such as molecules: the inherent gap between discrete linguistic symbols…

In the scope of drug discovery, the molecular design aims to identify novel compounds from the chemical space where the potential drug-like molecules are estimated to be in the order of 10^60 - 10^100. Since this search task is…

Referring image segmentation aims to segment the image region of interest according to the given language expression, which is a typical multi-modal task. Existing methods either adopt the pixel classification-based or the learnable…

Large language models (LLMs) have large potential for molecular optimization, as they can gather external chemistry tools and enable collaborative interactions to iteratively refine molecular candidates. However, this potential remains…

A novel framework for designing the molecular structure of chemical compounds with a desired chemical property has recently been proposed. The framework infers a desired chemical graph by solving a mixed integer linear program (MILP) that…

Molecular rectifiers, as prototypical components of molecular electronics, present unique opportunities for pushing device miniaturization to its ultimate limits. Nevertheless, challenges including limited rectification ratios (RR),…

Evolution in time-varying environments naturally leads to adaptable biological systems that can easily switch functionalities. Advances in the synthesis of environmentally-responsive materials therefore open up the possibility of creating a…

We present Liquid, an auto-regressive generation paradigm that seamlessly integrates visual comprehension and generation by tokenizing images into discrete codes and learning these code embeddings alongside text tokens within a shared…

Large Language Models (LLMs), despite their remarkable capabilities, are prone to generating hallucinated or outdated content due to their static internal knowledge. While Retrieval-Augmented Generation (RAG) integrated with Reinforcement…

Air-based molecular communication (MC) has the potential to be one of the first MC systems to be deployed in real-world applications, enabled by commercially available sensors. However, these sensors usually exhibit non-linear and…

Large Language Models (LLMs) have shown impressive performance across various domains, but their ability to perform molecular reasoning remains underexplored. Existing methods mostly rely on general-purpose prompting, which lacks…

The field of molecular programming allows for the programming of the structure and behavior of matter at the molecular level, even to the point of encoding arbitrary computation. However, current approaches tend to be wasteful in terms of…

Metal--organic frameworks (MOFs) are a family of chemically diverse materials, with applications in a wide range of fields covering engineering, physics, chemistry, biology and medicine. Research so far has focused almost entirely on…

The problem of RNA secondary structure design (also called inverse folding) is the following: given a target secondary structure, one aims to create a sequence that folds into, or is compatible with, a given structure. In several practical…

Constrained by the separate encoding of vision and language, existing grounding and referring segmentation works heavily rely on bulky Transformer-based fusion en-/decoders and a variety of early-stage interaction technologies.…

We introduce a reversible deep learning model for 13C NMR that uses a single conditional invertible neural network for both directions between molecular structures and spectra. The network is built from i-RevNet style bijective blocks, so…