相关论文: ReactionTeam: Teaming Experts for Divergent Thinki…
Accurate prediction of users' responses to items is one of the main aims of many computational advising applications. Examples include recommending movies, news articles, songs, jobs, clothes, books and so forth. Accurate prediction of…
Alan Turing's work in Morphogenesis has received wide attention during the past 60 years. The central idea behind his theory is that two chemically interacting diffusible substances are able to generate stable spatial patterns, provided…
The discovery of transition pathways to unravel distinct reaction mechanisms and, in general, rare events that occur in molecular systems is still a challenge. Recent advances have focused on analyzing the transition path ensemble using the…
Chemical reactions often proceed through the formation and the consumption of intermediate species. An example is the creation and subsequent degradation of the substrate-enzyme complexes in an enzymatic reaction. In this paper we provide a…
Chemical reactions involving diffusion of reactants and subsequent chemical fixation steps are generally termed "diffusion-influenced" (DI). Virtually all biochemical processes in living media can be counted among them, together with those…
As a fundamental task in computational chemistry, retrosynthesis prediction aims to identify a set of reactants to synthesize a target molecule. Existing template-free approaches only consider the graph structures of the target molecule,…
The analysis of complex reaction networks is of great importance in several chemical and biochemical fields (interstellar chemistry, prebiotic chemistry, reaction mechanism, etc). In this article, we propose to simultaneously refine and…
Stochastic simulation is a widely used method for estimating quantities in models of chemical reaction networks where uncertainty plays a crucial role. However, reducing the statistical uncertainty of the corresponding estimators requires…
Predicting a driver's cognitive state, or more specifically, modeling a driver's reaction time (RT) in response to the appearance of a potential hazard warrants urgent research. In the last two decades, the electric field that is generated…
Sensitivity analysis of biochemical reactions aims at quantifying the dependence of the reaction dynamics on the reaction rates. The computation of the parameter sensitivities, however, poses many computational challenges when taking…
The chemical reaction recommendation is to select proper reaction condition parameters for chemical reactions, which is pivotal to accelerating chemical science. With the rapid development of large language models (LLMs), there is growing…
Relational networks within a team play a critical role in the performance of many real-world multi-robot systems. To successfully accomplish tasks that require cooperation and coordination, different agents (e.g., robots) necessitate…
Given the audio-visual clip of the speaker, facial reaction generation aims to predict the listener's facial reactions. The challenge lies in capturing the relevance between video and audio while balancing appropriateness, realism, and…
This work reviews deterministic and diffusion approximations of the stochastic chemical reaction networks and explains their applications. We discuss the added value the diffusion approximation provides for systems with different phenomena,…
In clinical scenarios, multi-specialist consultation could significantly benefit the diagnosis, especially for intricate cases. This inspires us to explore a "multi-expert joint diagnosis" mechanism to upgrade the existing "single expert"…
Diffusion models have risen as a promising approach to data-driven planning, and have demonstrated impressive robotic control, reinforcement learning, and video planning performance. Given an effective planner, an important question to…
Template-free retrosynthesis methods treat the task as black-box sequence generation, limiting learning efficiency, while semi-template approaches rely on rigid reaction libraries that constrain generalization. We address this gap with a…
Biochemical reactions involving three or more reactants, called higher-molecular reactions, play an important role in theoretical systems and synthetic biology. In particular, such reactions underpin a variety of important bio-dynamical…
Transformer-based deep neural networks have revolutionized the field of molecular-related prediction tasks by treating molecules as symbolic sequences. These models have been successfully applied in various organic chemical applications by…
Selecting efficient multi-step synthetic routes is a central challenge in organic synthesis, particularly in medicinal and process chemistry, where route choice directly impacts feasibility, cost, and development efficiency. Data-driven…