The objective of drug discovery is to identify chemical compounds that possess specific pharmaceutical properties toward a binding target. Existing large language models (LLMS) can achieve high token matching scores in terms of likelihood for molecule generation. However, relying solely on LLM decoding often results in the generation of molecules that are either invalid due to a single misused token, or suboptimal due to unbalanced exploration and exploitation as a consequence of the LLM’s prior experience. Here we propose ERP, Entropy-Reinforced Planning for Transformer Decoding, which employs an entropy-reinforced planning algorithm to enhance the Transformer decoding process and strike a balance between exploitation and exploration. ERP aims to achieve improvements in multiple properties compared to direct sampling from the Transformer. We evaluated ERP on the SARS-CoV-2 virus (3CLPro) and human cancer cell target protein (RTCB) benchmarks and demonstrated that, in both benchmarks, ERP consistently outperforms the current state-of-the-art algorithm by 1-5 percent, and baselines by 5-10 percent, respectively. Moreover, such improvement is robust across Transformer models trained with different objectives. Finally, to further illustrate the capabilities of ERP, we tested our algorithm on three code generation benchmarks and outperformed the current state-of-the-art approach as well. Our code is publicly available at: https://github.com/xuefeng-cs/ERP.

This work presents methods for learning crosslingual sentence representations using paired or unpaired bilingual texts.We hypothesize that the cross-lingual alignment strategy is transferable, and therefore a model trained to align only two languages can encode multilingually more aligned representations.We thus introduce dual-pivot transfer: training on one language pair and evaluating on other pairs.To study this theory, we design unsupervised models trained on unpaired sentences and single-pair supervised models trained on bitexts, both based on the unsupervised language model XLM-R with its parameters frozen.The experiments evaluate the models as universal sentence encoders on the task of unsupervised bitext mining on two datasets, where the unsupervised model reaches the state of the art of unsupervised retrieval, and the alternative single-pair supervised model approaches the performance of multilingually supervised models.The results suggest that bilingual training techniques as proposed can be applied to get sentence representations with multilingual alignment.