Deniz Gunceler

Giulia Luise, Chin-Wei Huang, Thijs Vogels et al.

Density Functional Theory (DFT) is the most widely used electronic structure method for predicting the properties of molecules and materials. Although DFT is, in principle, an exact reformulation of the Schrödinger equation, practical applications rely on approximations to the unknown exchange-correlation (XC) functional. Most existing XC functionals are constructed using a limited set of increasingly complex, hand-crafted features that improve accuracy at the expense of computational efficiency. Yet, no current approximation achieves the accuracy and generality for predictive modeling of laboratory experiments at chemical accuracy -- typically defined as errors below 1 kcal/mol. In this work, we present Skala, a modern deep learning-based XC functional that bypasses expensive hand-designed features by learning representations directly from data. Skala achieves chemical accuracy for atomization energies of small molecules while retaining the computational efficiency typical of semi-local DFT. This performance is enabled by training on an unprecedented volume of high-accuracy reference data generated using computationally intensive wavefunction-based methods. Notably, Skala systematically improves with additional training data covering diverse chemistry. By incorporating a modest amount of additional high-accuracy data tailored to chemistry beyond atomization energies, Skala achieves accuracy competitive with the best-performing hybrid functionals across general main group chemistry, at the cost of semi-local DFT. As the training dataset continues to expand, Skala is poised to further enhance the predictive power of first-principles simulations.

Manuel Giollo, Deniz Gunceler, Yulan Liu et al.

Bootstrapping speech recognition on limited data resources has been an area of active research for long. The recent transition to all-neural models and end-to-end (E2E) training brought along particular challenges as these models are known to be data hungry, but also came with opportunities around language-agnostic representations derived from multilingual data as well as shared word-piece output representations across languages that share script and roots. We investigate here the effectiveness of different strategies to bootstrap an RNN-Transducer (RNN-T) based automatic speech recognition (ASR) system in the low resource regime, while exploiting the abundant resources available in other languages as well as the synthetic audio from a text-to-speech (TTS) engine. Our experiments demonstrate that transfer learning from a multilingual model, using a post-ASR text-to-text mapping and synthetic audio deliver additive improvements, allowing us to bootstrap a model for a new language with a fraction of the data that would otherwise be needed. The best system achieved a 46% relative word error rate (WER) reduction compared to the monolingual baseline, among which 25% relative WER improvement is attributed to the post-ASR text-to-text mappings and the TTS synthetic data.

Xianrui Zheng, Yulan Liu, Deniz Gunceler et al.

Today, many state-of-the-art automatic speech recognition (ASR) systems apply all-neural models that map audio to word sequences trained end-to-end along one global optimisation criterion in a fully data driven fashion. These models allow high precision ASR for domains and words represented in the training material but have difficulties recognising words that are rarely or not at all represented during training, i.e. trending words and new named entities. In this paper, we use a text-to-speech (TTS) engine to provide synthetic audio for out-of-vocabulary (OOV) words. We aim to boost the recognition accuracy of a recurrent neural network transducer (RNN-T) on OOV words by using the extra audio-text pairs, while maintaining the performance on the non-OOV words. Different regularisation techniques are explored and the best performance is achieved by fine-tuning the RNN-T on both original training data and extra synthetic data with elastic weight consolidation (EWC) applied on the encoder. This yields a 57% relative word error rate (WER) reduction on utterances containing OOV words without any degradation on the whole test set.