NNQS-Transformer: an Efficient and Scalable Neural Network Quantum States Approach for Ab initio Quantum Chemistry

Neural network quantum state (NNQS) has emerged as a promising candidate for quantum many-body problems, but its practical applications are often hindered by the high cost of sampling and local energy calculation. We develop a high-performance NNQS method for \textit{ab initio} electronic structure calculations. The major innovations include: (1) A transformer based architecture as the quantum wave function ansatz; (2) A data-centric parallelization scheme for the variational Monte Carlo (VMC) algorithm which preserves data locality and well adapts for different computing architectures; (3) A parallel batch sampling strategy which reduces the sampling cost and achieves good load balance; (4) A parallel local energy evaluation scheme which is both memory and computationally efficient; (5) Study of real chemical systems demonstrates both the superior accuracy of our method compared to state-of-the-art and the strong and weak scalability for large molecular systems with up to $120$ spin orbitals.

Advancing Tabu and Restart in Local Search for Maximum Weight Cliques

The tabu and restart are two fundamental strategies for local search. In this paper, we improve the local search algorithms for solving the Maximum Weight Clique (MWC) problem by introducing new tabu and restart strategies. Both the tabu and restart strategies proposed are based on the notion of a local search scenario, which involves not only a candidate solution but also the tabu status and unlocking relationship. Compared to the strategy of configuration checking, our tabu mechanism discourages forming a cycle of unlocking operations. Our new restart strategy is based on the re-occurrence of a local search scenario instead of that of a candidate solution. Experimental results show that the resulting MWC solver outperforms several state-of-the-art solvers on the DIMACS, BHOSLIB, and two benchmarks from practical applications.

Exploiting Reduction Rules and Data Structures: Local Search for Minimum Vertex Cover in Massive Graphs

The Minimum Vertex Cover (MinVC) problem is a well-known NP-hard problem. Recently there has been great interest in solving this problem on real-world massive graphs. For such graphs, local search is a promising approach to finding optimal or near-optimal solutions. In this paper we propose a local search algorithm that exploits reduction rules and data structures to solve the MinVC problem in such graphs. Experimental results on a wide range of real-word massive graphs show that our algorithm finds better covers than state-of-the-art local search algorithms for MinVC. Also we present interesting results about the complexities of some well-known heuristics.