相关论文: Template-Free Retrosynthesis with Graph-Prior Augm…

The field of image synthesis is currently flourishing due to the advancements in diffusion models. While diffusion models have been successful, their computational intensity has prompted the pursuit of more efficient alternatives. As a…

Finding the main product of a chemical reaction is one of the important problems of organic chemistry. This paper describes a method of applying a neural machine translation model to the prediction of organic chemical reactions. In order to…

Attention-based models, exemplified by the Transformer, can effectively model long range dependency, but suffer from the quadratic complexity of self-attention operation, making them difficult to be adopted for high-resolution image…

Generating robust and reliable correspondences across images is a fundamental task for a diversity of applications. To capture context at both global and local granularity, we propose ASpanFormer, a Transformer-based detector-free matcher…

Advancements in diffusion models have significantly improved video quality, directing attention to fine-grained controllability. However, many existing methods depend on fine-tuning large-scale video models for specific tasks, which becomes…

Recent work has shown that inference-time reasoning and reflection can improve text-to-image generation without retraining. However, existing approaches often rely on implicit, holistic critiques or unconstrained prompt rewrites, making…

Existing foundation models (FMs) in the medical domain often require extensive fine-tuning or rely on training resource-intensive decoders, while many existing encoders are pretrained with objectives biased toward specific tasks. This…

Injecting rule-based models like Random Forests into differentiable neural network frameworks remains an open challenge in machine learning. Recent advancements have demonstrated that pretrained models can generate efficient molecular…

Single-step retrosynthesis aims to predict a set of reactions that lead to the creation of a target molecule, which is a crucial task in molecular discovery. Although a target molecule can often be synthesized with multiple different…

Chemical reactions are the fundamental building blocks of drug design and organic chemistry research. In recent years, there has been a growing need for a large-scale deep-learning framework that can efficiently capture the basic rules of…

Prompt-Tuning is a new paradigm for finetuning pre-trained language models in a parameter-efficient way. Here, we explore the use of HyperNetworks to generate hyper-prompts: we propose HyperPrompt, a novel architecture for prompt-based…

In applications, an anticipated situation is where the system of interest has never been encountered before and sparse observations can be made only once. Can the dynamics be faithfully reconstructed from the limited observations without…

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…

Being spontaneous, micro-expressions are useful in the inference of a person's true emotions even if an attempt is made to conceal them. Due to their short duration and low intensity, the recognition of micro-expressions is a difficult task…

The Transformer is a highly successful deep learning model that has revolutionised the world of artificial neural networks, first in natural language processing and later in computer vision. This model is based on the attention mechanism…

Diffusion Transformers (DiT) have emerged as a widely adopted backbone for high-fidelity image and video generation, yet their iterative denoising process incurs high computational costs. Existing training-free acceleration methods rely on…

Transformers have demonstrated remarkable success across vision, language, and video. Yet, increasing task complexity has led to larger models and more tokens, raising the quadratic cost of self-attention and the overhead of GPU memory…

Though the transformer architectures have shown dominance in many natural language understanding tasks, there are still unsolved issues for the training of transformer models, especially the need for a principled way of warm-up which has…

Given an unconditional diffusion model and a predictor for a target property of interest (e.g., a classifier), the goal of training-free guidance is to generate samples with desirable target properties without additional training. Existing…

Chemical reaction mechanisms are the foundation of how chemists evaluate reactivity and feasibility, yet current Computer-Assisted Synthesis Planning (CASP) systems operate without this mechanistic reasoning. We introduce a computational…