相关论文: Transformer-Based Approach for Automated Functiona…

Designing mechanical mechanisms to trace specific paths is a classic yet notoriously difficult engineering problem, characterized by a vast and complex search space of discrete topologies and continuous parameters. We introduce MechaFormer,…

Renormalization group methods are well-established tools for the (numerical) investigation of the low-energy properties of correlated quantum many-body systems, allowing to capture their scale-dependent nature. The functional…

Representation learning seeks meaningful sensory representations without supervision and can model aspects of human development. Although many neural networks empirically learn useful features, a principled account of what makes a…

Generating images from semantic visual knowledge is a challenging task, that can be useful to condition the synthesis process in complex, subtle, and unambiguous ways, compared to alternatives such as class labels or text descriptions.…

Theoretical studies on chemical reaction mechanisms have been crucial in organic chemistry. Traditionally, calculating the manually constructed molecular conformations of transition states for chemical reactions using quantum chemical…

Synthesis planning and reaction outcome prediction are two fundamental problems in computer-aided organic chemistry for which a variety of data-driven approaches have emerged. Natural language approaches that model each problem as a…

Representing molecular structures effectively in chemistry remains a challenging task. Language models and graph-based models are extensively utilized within this domain, consistently achieving state-of-the-art results across an array of…

Although multi-task learning is widely applied in intelligent services, traditional multi-task modeling methods often require customized designs based on specific task combinations, resulting in a cumbersome modeling process. Inspired by…

Transformers have achieved great success in effectively processing sequential data such as text. Their architecture consisting of several attention and feedforward blocks can model relations between elements of a sequence in parallel…

For several decades, chemical knowledge has been published in written text, and there have been many attempts to make it accessible, for example, by transforming such natural language text to a structured format. Although the discovered…

In this paper, we propose a two-steps approach to partition instances of the Conjunctive Normal Form (CNF) Syntactic Formula Isomorphism problem (CSFI) into groups of different complexity. First, we build a model, based on the Transformer…

Molecular Property Prediction (MPP) is vital for drug discovery, crop protection, and environmental science. Over the last decades, diverse computational techniques have been developed, from using simple physical and chemical properties and…

Topology optimization enables the design of highly efficient and complex structures, but conventional iterative methods, such as SIMP-based approaches, often suffer from high computational costs and sensitivity to initial conditions.…

Component substitution has numerous practical applications and constitutes an active research topic. This paper proposes to enrich an existing component-based framework--a model with dynamic reconfigurations making the system evolve--with a…

This paper presents an automatic formal controller synthesis method for nonlinear sampled-data systems with safety and reachability specifications. Fundamentally, the presented method is not restricted to polynomial systems and controllers.…

Recognizing and understanding conversational groups, or F-formations, is a critical task for situated agents designed to interact with humans. F-formations contain complex structures and dynamics, yet are used intuitively by people in…

A formalism for electronic-structure calculations is presented that is based on the functional renormalization group (FRG). The traditional FRG has been formulated for systems that exhibit a translational symmetry with an associated Fermi…

Retrosynthesis consists of breaking down a chemical compound recursively step-by-step into molecular precursors until a set of commercially available molecules is found with the goal to provide a synthesis route. Its two primary research…

We propose the Insertion-Deletion Transformer, a novel transformer-based neural architecture and training method for sequence generation. The model consists of two phases that are executed iteratively, 1) an insertion phase and 2) a…

We have extended the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) to support directional bonds and dynamic bonding. The framework supports stochastic formation of new bonds, breakage of existing bonds, and conversion…