# Supervised Learning and the Finite-Temperature String Method for Computing Committor Functions and Reaction Rates

arXiv: https://arxiv.org/abs/2107.13522 · HTML: https://mlsanity.com/paper/2107.13522/

## Key facts

- Cited by 5 papers in the map (data through 14 Oct 2026).
- Builds on 7 of its 72 references that are in the map.
- First posted on arXiv 28 Jul 2021.

## Builds on (most cited first, 7 of 7)

- [Adam: A Method for Stochastic Optimization](https://mlsanity.com/paper/1412.6980/) (2014)
- [PyTorch: An Imperative Style, High-Performance Deep Learning Library](https://mlsanity.com/paper/1912.01703/) (2019)
- [Fast Graph Representation Learning with PyTorch Geometric](https://mlsanity.com/paper/1903.02428/) (2019)
- [E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials](https://mlsanity.com/paper/2101.03164/) (2021)
- [Gradient Descent Finds Global Minima of Deep Neural Networks](https://mlsanity.com/paper/1811.03804/) (2018)
- [Solving for high dimensional committor functions using artificial neural networks](https://mlsanity.com/paper/1802.10275/) (2018)
- [Computing Committor Functions for the Study of Rare Events Using Deep Learning](https://mlsanity.com/paper/1906.06285/) (2019)

## Built on by (most cited first, 5 of 5)

- [Action-Minimization Meets Generative Modeling: Efficient Transition Path Sampling with the Onsager-Machlup Functional](https://mlsanity.com/paper/2504.18506/) (2025)
- [Deep Learning Method for Computing Committor Functions with Adaptive Sampling](https://mlsanity.com/paper/2404.06206/) (2024)
- [Estimating Committor Functions via Deep Adaptive Sampling on Rare Transition Paths](https://mlsanity.com/paper/2501.15522/) (2025)
- [Probing reaction channels via reinforcement learning](https://mlsanity.com/paper/2305.17531/) (2023)
- [Machine learning kinetics from molecular dynamics data](https://mlsanity.com/paper/2609.17736/) (2026)

## Abstract (arXiv)

A central object in the computational studies of rare events is the committor function. Though costly to compute, the committor function encodes complete mechanistic information of the processes involving rare events, including reaction rates and transition-state ensembles. Under the framework of transition path theory (TPT), recent work [1] proposes an algorithm where a feedback loop couples a neural network that models the committor function with importance sampling, mainly umbrella sampling, which collects data needed for adaptive training. In this work, we show additional modifications are needed to improve the accuracy of the algorithm. The first modification adds elements of supervised learning, which allows the neural network to improve its prediction by fitting to sample-mean estimates of committor values obtained from short molecular dynamics trajectories. The second modification replaces the committor-based umbrella sampling with the finite-temperature string (FTS) method, which enables homogeneous sampling in regions where transition pathways are located. We test our modifications on low-dimensional systems with non-convex potential energy where reference solutions can be found via analytical or the finite element methods, and show how combining supervised learning and the FTS method yields accurate computation of committor functions and reaction rates. We also provide an error analysis for algorithms that use the FTS method, using which reaction rates can be accurately estimated during training with a small number of samples. The methods are then applied to a molecular system in which no reference solution is known, where accurate computations of committor functions and reaction rates can still be obtained.