相关论文: MolEditRL: Structure-Preserving Molecular Editing …

In the majority of molecular optimization tasks, predictive machine learning (ML) models are limited due to the unavailability and cost of generating big experimental datasets on the specific task. To circumvent this limitation, ML models…

The prediction of physicochemical properties from molecular structures is a crucial task for artificial intelligence aided molecular design. A growing number of Graph Neural Networks (GNNs) have been proposed to address this challenge.…

Reinforcement learning (RL) over text representations can be effective for finding high-value policies that can search over graphs. However, RL requires careful structuring of the search space and algorithm design to be effective in this…

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…

Nuclear Magnetic Resonance (NMR) spectroscopy is a central characterization method for molecular structure elucidation, yet interpreting NMR spectra to deduce molecular structures remains challenging due to the complexity of spectral data…

Automating molecular design using deep reinforcement learning (RL) holds the promise of accelerating the discovery of new chemical compounds. Existing approaches work with molecular graphs and thus ignore the location of atoms in space,…

We seek to automate the design of molecules based on specific chemical properties. Our primary contributions are a simpler method for generating SMILES strings guaranteed to be chemically valid, using a combination of a new context-free…

Structure-based drug design (SBDD) aims to efficiently discover high-affinity ligands within vast chemical spaces. However, current generative models struggle with objective misalignment and rigid sampling budgets. We present MolFORM, a…

Large-scale Text-to-Image (T2I) diffusion models have revolutionized image generation over the last few years. Although owning diverse and high-quality generation capabilities, translating these abilities to fine-grained image editing…

Due to the vast design space of molecules, generating molecules conditioned on a specific sub-structure relevant to a particular function or therapeutic target is a crucial task in computer-aided drug design. Existing works mainly focus on…

Molecular representations fundamentally shape how machine learning systems reason about molecular structure and physical properties. Most existing approaches adopt a discrete pipeline: molecules are encoded as sequences, graphs, or point…

Diffusion models have recently become the dominant paradigm for image generation, yet existing systems struggle to interpret and follow numeric instructions for adjusting semantic attributes. In real-world creative scenarios, especially…

Molecular dynamics (MD) simulation is essential for various scientific domains but computationally expensive. Learning-based force fields have made significant progress in accelerating ab-initio MD simulation but are not fast enough for…

Diffusion distillation, exemplified by Distribution Matching Distillation (DMD), has shown great promise in few-step generation but often sacrifices quality for sampling speed. While integrating Reinforcement Learning (RL) into distillation…

Diffusion models have significantly improved text-to-image generation, producing high-quality, realistic images from textual descriptions. Beyond generation, object-level image editing remains a challenging problem, requiring precise…

Molecular Relational Learning (MRL) aims to understand interactions between molecular pairs, playing a critical role in advancing biochemical research. With the recent development of large language models (LLMs), a growing number of studies…

Recently, a novel two-phase framework named mol-infer for inference of chemical compounds with prescribed abstract structures and desired property values has been proposed. The framework mol-infer is primarily based on using mixed integer…

Establishing the relationship between 3D structures and the energy states of molecular systems has proven to be a promising approach for learning 3D molecular representations. However, existing methods are limited to modeling the molecular…

Instruction-based image editing models have recently achieved impressive performance, enabling complex edits to an input image from a multi-instruction prompt. However, these models apply each instruction in the prompt with a fixed…

Lifelong model editing (LME) aims to sequentially rectify outdated or inaccurate knowledge in deployed LLMs while minimizing side effects on unrelated inputs. However, existing approaches typically apply parameter perturbations to a static…