We also introduce a novel benchmark for evaluating NNPs in molecular property prediction, Hamiltonian prediction, and conformational optimization tasks.

In this work, we propose anefficient,gradient-based algorithm tometa-learn PThyperparameters.

Methods of computational quantum chemistry provide accurate approximations of molecular properties crucial for computer-aided drug discovery and other areas of chemical science. However, high computational complexity limits the scalability of their applications.Neural network potentials (NNPs) are a promising alternative to quantum chemistry methods, but they require large and diverse datasets for training.This work presents a new dataset and benchmark called $\nabla^2$DFT that is based on the nablaDFT.It contains twice as much molecular structures, three times more conformations, new data types and tasks, and state-of-the-art models.The dataset includes energies, forces, 17 molecular properties, Hamiltonian and overlap matrices, and a wavefunction object.All calculations were performed at the DFT level ($\omega$B97X-D/def2-SVP) for each conformation. Moreover, $\nabla^2$DFT is the first dataset that contains relaxation trajectories for a substantial number of drug-like molecules. We also introduce a novel benchmark for evaluating NNPs in molecular property prediction, Hamiltonian prediction, and conformational optimization tasks. Finally, we propose an extendable framework for training NNPs and implement 10 models within it.

In this work, we present a simple yet theoretically motivated improvement to Supervised Fine-Tuning (SFT) for the Large Language Model (LLM), addressing its limited generalization compared to reinforcement learning (RL). Through mathematical analysis, we reveal that standard SFT gradients implicitly encode a problematic reward structure that may severely restrict the generalization capabilities of model. To rectify this, we propose Dynamic Fine-Tuning (DFT), stabilizing gradient updates for each token by dynamically rescaling the objective function with the probability of this token. With just a single-line change, the method outperforms standard SFT on multiple difficult benchmarks and base models, from math reasoning to code generation and multi-modal tasks, demonstrating improved generalization. Additionally, DFT achieves competitive results in offline RL settings, providing an effective yet streamlined alternative. Supervised Fine-Tuning (SFT), which adapts models to expert demonstrations, has become the standard post-training paradigm for Large Language Models (LLMs). It enables efficient task adaptation and capability enhancement (Chung et al., 2024; Zhang et al., 2024b; Sanh et al., 2022; Ouyang et al., 2022), and is popular for its ease of implementation and rapid acquisition of expert-like behaviors (Wei et al., 2022; Zhou et al., 2023). Despite these advantages, SFT often shows limited generalization compared to reinforcement learning (RL) (Chu et al., 2024; Ouyang et al., 2022; Christiano et al., 2017; Bai et al., 2022; Huan et al., 2025; Swamy et al., 2025). RL leverages explicit reward or verification signals to explore diverse strategies and thus generalizes better. However, RL requires substantial computation, careful hyperparameter tuning, and explicit reward signals--conditions often impractical in real-world settings (Schulman et al., 2017; Ouyang et al., 2022; Sheng et al., 2025; Strubell et al., 2019; Liu & Yin, 2024; Winsta, 2025). Moreover, RL can struggle to recover expert-like behaviors that SFT captures efficiently (Mandlekar et al., 2022; Chen et al., 2025b).

We also introduce a novel benchmark for evaluating NNPs in molecular property prediction, Hamiltonian prediction, and conformational optimization tasks.

Processing have resulted in immense progress on downstream tasks.