相关论文: Reproducing Reaction Route Map on the Shape Space …

We present a new algorithm for reconstructing an exact algebraic number from its approximate value using an improved parameterized integer relation construction method. Our result is consistent with the existence of error controlling on…

We present a recently-developed renormalization group scheme, the functional renormalization group (fRG), as a many-particle method suited to account for the two-particle interactions between the electrons in complex quantum dot geometries.…

Matched molecular pairs (MMPs) capture the local chemical edits that medicinal chemists routinely use to design analogs, but existing ML approaches either operate at the whole-molecule level with limited edit controllability or learn…

Previous path guiding techniques typically rely on spatial subdivision structures to approximate directional target distributions, which may cause failure to capture spatio-directional correlations and introduce parallax issue. In this…

We propose a direct optimization framework for learning reduced and sparse chemical reaction networks (CRNs) from time-series trajectory data. In contrast to widely used indirect methods-such as those based on sparse identification of…

We propose the chemlambda artificial chemistry, whose behavior strongly suggests that real molecules which embed Interaction Nets patterns and real chemical reactions which resemble Interaction Nets graph rewrites could be a realistic path…

Designing new molecules with a set of predefined properties is a core problem in modern drug discovery and development. There is a growing need for de-novo design methods that would address this problem. We present MolecularRNN, the graph…

Neural networks are increasingly used in robotics as policies, state transition models, state estimation models, or all of the above. With these components being learned from data, it is important to be able to analyze what behaviors were…

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…

We introduce an algorithm based on Generalized Dual Method (GDM) to efficiently study the dynamics of a particle in quasiperiodic environments without the need to use periodic approximations or to save the information of the vertices that…

Simulating charged many-body systems has been a computational demanding task due to the long-range nature of electrostatic interaction. For the multi-scale model of electrolytes which combines the strengths of atomistic/continuum…

Coarse-graining (CG) of molecular simulations simplifies the particle representation by grouping selected atoms into pseudo-beads and drastically accelerates simulation. However, such CG procedure induces information losses, which makes…

One of the key limitations of Molecular Dynamics simulations is the computational intractability of sampling protein conformational landscapes associated with either large system size or long timescales. To overcome this bottleneck, we…

The identification of trajectories that contribute to the reaction rate is the crucial dynamical ingredient in any classical chemical reactivity calculation. This problem often requires a full scale numerical simulation of the dynamics, in…

The key idea behind the renormalization group (RG) transformation is that properties of physical systems with very different microscopic makeups can be characterized by a few universal parameters. However, finding the optimal RG…

Quantum chemistry and optimization are two of the most prominent applications of quantum computers. Variational quantum algorithms have been proposed for solving problems in these domains. However, the design of the quantum circuit ansatz…

This work considers the task of representation learning on the attributed relational graph (ARG). Both the nodes and edges in an ARG are associated with attributes/features allowing ARGs to encode rich structural information widely observed…

The success of large language models has garnered widespread attention for model merging techniques, especially training-free methods which combine model capabilities within the parameter space. However, two challenges remain: (1) uniform…

We develop a density-matrix renormalization group (DMRG) algorithm for the simulation of quantum circuits. This algorithm can be seen as the extension of time-dependent DMRG from the usual situation of hermitian Hamiltonian matrices to…

Many real world datasets subsume a linear or non-linear low-rank structure in a very low-dimensional space. Unfortunately, one often has very little or no information about the geometry of the space, resulting in a highly under-determined…