Jingqian Liu | Searcharxiv

arXiv2026

Vectorizer: Vectorizing NumPy Programs with Shape-Guided Rewrite

NumPy is a widely used Python library for numerical scientific computing, known for its declarative APIs and its optimized implementations. However, writing efficient NumPy programs, which often entails using vectorized array operations instead of explicit Python loops, may not be straightforward. This can be difficult for programmers who are accustomed to imperative array traversal, especially when vectorized API invocations require careful reasoning about shapes, broadcasting, and advanced indexing. This paper presents a rewrite-based approach for vectorizing Numpy programs with explicit loops over array data. Our approach vectorizes loops from the inside out, using array shapes and dataflow analysis to guide a source-to-source transformation that replaces loop bodies with vectorized statements. Following a set of rewrite rules that are correct by construction, our approach is consistently fast. We have implemented the approach as a tool called Vectorizer and evaluated it on 150 benchmarks collected from prior work and Stack Overflow. The evaluation shows that Vectorizer vectorizes 142 of the 150 benchmarks directly and 2 more after minor changes to the original benchmarks, with only 0.53 seconds on average to rewrite each one. The resulting programs are, on average, 74.83x faster than the original loop-based implementations.

cs.CL↗

arXiv2026

Stochastic Control Policies for Robust Molecular Transition Path Sampling

Transition path sampling (TPS) aims to efficiently generate rare molecular transition trajectories between metastable states and is essential for understanding biomolecular mechanisms. Beyond traditional molecular dynamics (MD)-based sampling, machine learning has become central to state-of-the-art TPS. One major class of methods learns control forces during explicit MD rollouts. By preserving the underlying molecular dynamics, these methods tend to produce more physically plausible trajectories than endpoint-conditioned generators that construct paths directly. However, rollout-based control methods have been reported to exhibit unstable and strongly seed-dependent performance. We recast rollout-based control as learning a path-space proposal distribution and investigate stochasticity placement as a design choice for improving exploration and optimization robustness. We develop two stochastic policies: FS-TPS, which directly parameterizes a state-dependent Gaussian distribution over the control policy output, and LaS-TPS, which samples a compact latent control variable and decodes it into structured, cross-atom-correlated force variation. We conduct extensive multi-seed experiments on three biomolecular systems of increasing size: alanine dipeptide, chignolin, and BBL, a fast-folding protein. Stochastic policies consistently improve transition success and path quality over deterministic-policy baselines while substantially reducing sensitivity to random initialization.

cs.LG↗