Related papers: Nutmeg and SPICE: Models and Data for Biomolecular…

In this article, we review a class of neuro-mimetic computational models that we place under the label of spiking predictive coding. Specifically, we review the general framework of predictive processing in the context of neurons that emit…

The contribution of nuclear quantum effects (NQEs) to the properties of various hydrogen-bound systems, including biomolecules, is increasingly recognized. Despite the development of many acceleration techniques, the computational overhead…

Chemistry Foundation Models (CFMs) that leverage Graph Neural Networks (GNNs) operating on 3D molecular graph structures are becoming indispensable tools for computational chemists and materials scientists. These models facilitate the…

Memory circuit elements, namely memristive, memcapacitive and meminductive systems, are gaining considerable attention due to their ubiquity and use in diverse areas of science and technology. Their modeling within the most widely used…

Modeling spike firing assumes that spiking statistics are Poisson, but real data violates this assumption. To capture non-Poissonian features, in order to fix the inevitable inherent irregularity, researchers rescale the time axis with…

Accurate simulation of atomic systems has the potential to revolutionize the design of molecules and materials. Unfortunately, exact solutions of the Schr\"odinger equation scale as O(N!) and remain inaccessible for systems with more than a…

Spiking neural network (SNN) has attracted much attention due to their powerful spatio-temporal information representation ability. Capsule Neural Network (CapsNet) does well in assembling and coupling features at different levels. Here, we…

Simulating interactions between non-spherical colloidal particles is computationally challenging due to the complex dependency of forces and energies on their geometry. We introduce and evaluate both descriptor-based and end-to-end models…

There has been a strong push recently to examine biological scale simulations of neuromorphic algorithms to achieve stronger inference capabilities. This paper presents a set of piecewise linear spiking neuron models, which can reproduce…

Spiking neural networks (SNNs) with event-based computation are promising brain-inspired models for energy-efficient applications on neuromorphic hardware. However, most supervised SNN training methods, such as conversion from artificial…

As a vast number of ingredients exist in the culinary world, there are countless food ingredient pairings, but only a small number of pairings have been adopted by chefs and studied by food researchers. In this work, we propose KitcheNette…

Artificial Neural Networks (ANN) are already heavily involved in methods and applications for frequent tasks in the field of computational chemistry such as representation of potential energy surfaces (PES) and spectroscopic predictions.…

This paper describes an analytical modeling tool called Bitlet that can be used, in a parameterized fashion, to understand the affinity of workloads to processing-in-memory (PIM) as opposed to traditional computing. The tool uncovers…

Nested Effects Models (NEMs) are a class of graphical models introduced to analyze the results of gene perturbation screens. NEMs explore noisy subset relations between the high-dimensional outputs of phenotyping studies, e.g. the effects…

While foundation AI models excel at tasks like classification and decision-making, their high energy consumption makes them unsuitable for energy-constrained applications. Inspired by the brain's efficiency, spiking neural networks (SNNs)…

SparseChem provides fast and accurate machine learning models for biochemical applications. Especially, the package supports very high-dimensional sparse inputs, e.g., millions of features and millions of compounds. It is possible to train…

Recently, Stitchable Neural Networks (SN-Net) is proposed to stitch some pre-trained networks for quickly building numerous networks with different complexity and performance trade-offs. In this way, the burdens of designing or training the…

Machine learning methods have nowadays become easy-to-use tools for constructing high-dimensional interatomic potentials with ab initio accuracy. Although machine learned interatomic potentials are generally orders of magnitude faster than…

SCYNet (SUSY Calculating Yield Net) is a tool for testing supersymmetric models against LHC data. It uses neural network regression for a fast evaluation of the profile likelihood ratio. Two neural network approaches have been developed:…

The emerging demand for advanced structural and biological materials calls for novel modeling tools that can rapidly yield high-fidelity estimation on materials properties in design cycles. Lattice spring model (LSM), a coarse-grained…