Related papers: Automatic generation of complementary auxiliary ba…

We have recently discussed an algorithm to automatically generate auxiliary basis sets (ABSs) of the standard form for density fitting (DF) or resolution-of-the-identity (RI) calculations in a given atomic orbital basis set (OBS) of any…

In this study, we present a general workflow that enables the automatic generation of auxiliary density basis sets for all elements of the periodic table (from H to Og) to facilitate the general applicability of relativistic Dirac-Kohn-Sham…

We introduce autoboot, a Mathematica program which automatically generates mixed-correlator bootstrap equations of an arbitrary number of scalar external operators, given the global symmetry group and the representations of the operators.…

We have developed and benchmarked a new extended basis set for explicitly correlated calculations, namely cc-pV5Z-F12. It is offered in two variants, cc-pV5Z-F12 and cc- pV5Z-F12(rev2), the latter of which has additional basis functions on…

We have developed a new basis set family, denoted aug-cc-pVnZ-F12 (or aVnZ-F12 for short), for explicitly correlated calculations. The sets included in this family were constructed by supplementing the corresponding cc-pVnZ-F12 sets with…

This paper presents ARCS (Autoregressive Circuit Synthesis), a system for amortized analog circuit generation. ARCS produces complete, SPICE-simulatable designs (topology and component values) in milliseconds rather than the minutes…

We present our implementation autoCAS for fully automated multi-configurational calculations, which we also make available free of charge on our webpages. The graphical user interface of autoCAS connects a general electronic structure…

We present the ALPS (Algorithms and Libraries for Physics Simulations) project, an international open source software project to develop libraries and application programs for the simulation of strongly correlated quantum lattice models…

We introduce two new extensions to the beam search algorithm based on conformal predictions (CP) to produce sets of sequences with theoretical coverage guarantees. The first method is very simple and proposes dynamically-sized subsets of…

We propose a general method for constructing system-dependent basis functions for correlated quantum chemical calculations. Our construction combines features from several traditional approaches: plane waves, localized basis functions, and…

What data should a vision-language model be trained on? To answer this question, many data curation efforts center on the quality of a dataset. However, most of these existing methods are (i) offline, i.e. they produce a static dataset from…

The accuracy of reaction energy profiles calculated with multi-configurational electronic structure methods and corrected by multi-reference perturbation theory depends crucially on consistent active orbital spaces selected along the…

The generation of synthetic data is an essential tool to study complex systems, allowing for example to test models of these in precisely controlled settings, or to parametrize simulation models when data is missing. This paper focuses on…

We present release 2.0 of the ALPS (Algorithms and Libraries for Physics Simulations) project, an open source software project to develop libraries and application programs for the simulation of strongly correlated quantum lattice models…

Compact Object Mergers: Population Astrophysics and Statistics (COMPAS; https://compas.science) is a public rapid binary population synthesis code. COMPAS generates populations of isolated stellar binaries under a set of parametrized…

Correlated time series (CTS) forecasting plays an essential role in many cyber-physical systems, where multiple sensors emit time series that capture interconnected processes. Solutions based on deep learning that deliver state-of-the-art…

Task planning for autonomous agents has typically been done using deep learning models and simulation-based reinforcement learning. This research proposes combining inductive learning techniques with goal-directed answer set programming to…

Quantum chemistry calculations are often performed using atom-centered basis sets which are chosen to balance accuracy and cost. While they are systematically improvable, the total energy converges slowly with basis set size towards the…

In this thesis, we introduce new tools for the conformal bootstrap, autoboot and qboot. Each tool solves a different step in the whole computational stack, and combined with an existing efficient tool SDPB which solves semidefinite…

Auxiliary objectives, supplementary learning signals that are introduced to help aid learning on data-starved or highly complex end-tasks, are commonplace in machine learning. Whilst much work has been done to formulate useful auxiliary…