相关论文: pyCOFBuilder: A python package for automated creat…

Recent advances in distance-based protein folding have led to a paradigm shift in protein structure prediction. Through sufficiently precise estimation of the inter-residue distance matrix for a protein sequence, it is now feasible to…

While interest in models that generalize at test time to new compositions has risen in recent years, benchmarks in the visually-grounded domain have thus far been restricted to synthetic images. In this work, we propose COVR, a new test-bed…

Computer programming textbooks and software documentations often contain flowcharts to illustrate the flow of an algorithm or procedure. Modern OCR engines often tag these flowcharts as graphics and ignore them in further processing. In…

Automatic extraction of chemical structures from scientific literature plays a crucial role in accelerating research across fields ranging from drug discovery to materials science. Patent documents, in particular, contain molecular…

Peptide self-assembly prediction offers a powerful bottom-up strategy for designing biocompatible, low-toxicity materials for large-scale synthesis in a broad range of biomedical and energy applications. However, screening the vast sequence…

Sampling useful three-dimensional molecular structures along with their most favorable conformations is a key challenge in drug discovery. Current state-of-the-art 3D de-novo design flow matching or diffusion-based models are limited to…

We introduce Perceval, an open-source software platform for simulating and interfacing with discrete-variable photonic quantum computers, and describe its main features and components. Its Python front-end allows photonic circuits to be…

Big data repositories from online learning platforms such as Massive Open Online Courses (MOOCs) represent an unprecedented opportunity to advance research on education at scale and impact a global population of learners. To date, such…

This monograph presents the design, implementation, and evaluation of Pyroclast, a modular high-performance Python framework for large-scale geodynamic simulations. Pyroclast addresses limitations of legacy geodynamics solvers, often…

Generative models are a powerful tool in AI for material discovery. We are designing a software framework that supports a human-AI co-creation process to accelerate finding replacements for the ``forever chemicals''-- chemicals that enable…

Most earlier 3D structure-based molecular generation approaches follow an atom-wise paradigm, incrementally adding atoms to a partially built molecular fragment within protein pockets. These methods, while effective in designing tightly…

Reproducibility is a core requirement of modern scientific research. For computational research, reproducibility means that code should produce the same results, even when run on different systems. A standard approach to ensuring…

Our open-source Python package BoFire combines Bayesian Optimization (BO) with other design of experiments (DoE) strategies focusing on developing and optimizing new chemistry. Previous BO implementations, for example as they exist in the…

Program code serves as a bridge linking vision and logic, providing a feasible supervisory approach for enhancing the multimodal reasoning capability of large models through geometric operations such as auxiliary line construction and…

The article presents the torchosr package - a Python package compatible with PyTorch library - offering tools and methods dedicated to Open Set Recognition in Deep Neural Networks. The package offers two state-of-the-art methods in the…

We present PyXtal FF, a package based on Python programming language, for developing machine learning potentials (MLPs). The aim of PyXtal FF is to promote the application of atomistic simulations by providing several choices of structural…

We introduce bindings that enable the convenient, efficient, and reliable use of software modules of CGAL (Computational Geometry Algorithm Library), which are written in C++, from within code written in Python. There are different tools…

Programming languages, libraries, and development tools have transformed the application development processes for mobile computing and machine learning. This paper introduces the CyPhyHouse - a toolchain that aims to provide similar…

X-ray propagation-based imaging techniques are well-established at synchrotron radiation and laboratory sources. However, most reconstruction algorithms for such image modalities, also known as phase retrieval algorithms, have been…

This work presents Kornia, an open source computer vision library built upon a set of differentiable routines and modules that aims to solve generic computer vision problems. The package uses PyTorch as its main backend, not only for…